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Journal articles on the topic 'N-O contacts'

Author: Grafiati

Published: 10 September 2021

Last updated: 29 July 2025

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1

Novina, J. Josephine, G. Vasuki, M. Suresh, and M. Syed Ali Padusha. "(E)-N′-(3,4-Dimethoxybenzylidene)nicotinohydrazide monohydrate." Acta Crystallographica Section E Structure Reports Online 70, no. 7 (2014): o793—o794. http://dx.doi.org/10.1107/s1600536814013798.

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In the title hydrated compound, C15H15N3O3·H2O, the nicotinohydrazide molecule adopts atransconformation with respect to the C=N double bond. The dihedral angle between the benzene and pyridine rings is 5.10 (14)°. In the crystal, the solvent water molecule acts as an acceptor, forming an N—H...O hydrogen bond supported by two C—H...O contacts. It also acts as a donor, forming bifurcated O—H...(O,O) and O—H...N hydrogen bonds that combine with the former contacts to form zigzag chains of molecules along thec-axis direction. An additional O—H...O donor contact completes a set of six hydrogen bo

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2

Sheikh Bostanabad, Ali, Olga Kovalchukova, Svetlana Strashnova, Adam Stash та Igor Zyuzin. "Bis(N-nitroso-N-pentylhydroxylaminato-κ2O,O′)copper(II)". Acta Crystallographica Section E Structure Reports Online 70, № 4 (2014): m137—m138. http://dx.doi.org/10.1107/s1600536814004978.

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In the centrosymmetric title compound, [Cu(C5H11N2O2)2], the Cu2+ion, located on an inversion centre (Wyckoff position 2b), is in a square-planar environment, surounded by four O atoms of the N—O groups of twoN-nitroso-N-pentylhydroxylaminate ligands [Cu—O = 1.9042 (17) and 1.9095 (16) Å]. The hydroxylaminate monoanions are bidentate chelating ligands. The Cu2+cations form stacks along [010], with intermolecular Cu...N contacts of 3.146 (2) and 3.653 (2) Å.

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3

Jelsch, Christian, Krzysztof Ejsmont, and Loïc Huder. "The enrichment ratio of atomic contacts in crystals, an indicator derived from the Hirshfeld surface analysis." IUCrJ 1, no. 2 (2014): 119–28. http://dx.doi.org/10.1107/s2052252514003327.

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The partitioning of space with Hirshfeld surfaces enables the analysis of fingerprint molecular interactions in crystalline environments. This study uses the decomposition of the crystal contact surface between pairs of interacting chemical species to derive an enrichment ratio. This quantity enables the analysis of the propensity of chemical species to form intermolecular interactions with themselves and other species. The enrichment ratio is obtained by comparing the actual contacts in the crystal with those computed as if all types of contacts had the same probability to form. The enrichmen

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4

Yeo, Chien Ing, Sang Loon Tan, Huey Chong Kwong та Edward R. T. Tiekink. "[(Z)-N-(3-Fluorophenyl)-O-methylthiocarbamato-κS](triphenylphosphane-κP)gold(I): crystal structure, Hirshfeld surface analysis and computational study". Acta Crystallographica Section E Crystallographic Communications 76, № 8 (2020): 1284–90. http://dx.doi.org/10.1107/s2056989020009469.

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The title phosphanegold(I) thiolate, C26H22AuFNOPS or [Au(C8H7FNOS)(C18H15P)], has the AuI centre coordinated by phosphane-P [2.2494 (8) Å] and thiolate-S [2.3007 (8) Å] atoms to define a close to linear geometry [P—Au—S = 176.10 (3)°]. The thiolate ligand is orientated so that the methoxy-O atom is directed towards the Au atom, forming an Au...O close contact of 2.986 (2) Å. In the crystal, a variety of intermolecular contacts are discerned with fluorobenzene-C—H...O(methoxy) and phenyl-C—H...F interactions leading to dimeric aggregates. These are assembled into a three-dimensional architectu

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5

Roy, Tapashi G., Saroj K. S. Hazari, Babul Chandra Nath, Seik Weng Ng та Edward R. T. Tiekink. "cis-(Nitrato-κ2O,O′)(2,5,5,7,9,12,12,14-octamethyl-1,4,8,11-tetraazacyclotetradecane-κ4N,N′,N′′,N′′′)cadmium nitrate hemihydrate". Acta Crystallographica Section E Structure Reports Online 68, № 4 (2012): m494—m495. http://dx.doi.org/10.1107/s160053681201238x.

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The CdIIatom in the title complex, [Cd(NO3)(C18H40N4)]NO3·0.5H2O, is coordinated within acis-N4O2donor set provided by the tetradentate macrocyclic ligand and two O atoms of a nitrate anion; the coordination geometry is distorted octahedral. The lattice water molecule is located on a twofold rotation axis. N—H...O hydrogen bonds and weak C—H...O interactions link the complex cations into a supramolecular layer in thebcplane. Layers are connected by O—H...O hydrogen bonds between the lattice water molecule and the non-coordinating nitrate anion, as well as by weak C—H...O contacts.

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6

Setifi, Zouaoui, Huey Chong Kwong, Edward R. T. Tiekink, Thierry Maris та Fatima Setifi. "fac-Triaqua(1,10-phenanthroline-κ2 N,N′)(sulfato-κO)cobalt(II): crystal structure, Hirshfeld surface analysis and computational study". Acta Crystallographica Section E Crystallographic Communications 76, № 6 (2020): 835–40. http://dx.doi.org/10.1107/s2056989020006271.

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The CoII atom in the title complex, [Co(SO4)(C12H8N2)(H2O)3] (or C12H14CoN2O7S), is octahedrally coordinated within a cis-N2O4 donor set defined by the chelating N-donors of the 1,10-phenanthroline ligand, sulfate-O and three aqua-O atoms, the latter occupying an octahedral face. In the crystal, supramolecular layers lying parallel to (110) are sustained by aqua-O—H...O(sulfate) hydrogen bonding. The layers stack along the c-axis direction with the closest directional interaction between them being a weak phenanthroline-C—H...O(sulfate) contact. There are four significant types of contact cont

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7

Katsuumi, Natsuki, Yuika Onami, Sayantan Pradhan, Tomoyuki Haraguchi та Takashiro Akitsu. "Crystal structure and Hirshfeld surface analysis of (aqua-κO)(methanol-κO)[N-(2-oxidobenzylidene)threoninato-κ3 O,N,O′]copper(II)". Acta Crystallographica Section E Crystallographic Communications 76, № 9 (2020): 1539–42. http://dx.doi.org/10.1107/s2056989020011706.

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In the title complex molecule, [Cu(C11H11NO4)(CH4O)(H2O)], the Cu atom is coordinated in a distorted square-pyramidal geometry by a tridentate ligand synthesized from L-threonine and salicylaldehyde, one methanol molecule and one water molecule. In the crystal, the molecules show intra- and intermolecular O—H...O hydrogen bonds. The Hirshfeld surface analysis indicates that the most important contributions to the packing are H...H (49.4%) and H...O/O...H (31.3%) contacts.

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8

Xia, Xinyi, Minghan Xian, Fan Ren, Md Abu Jafar Rasel, Aman Haque, and S. J. Pearton. "Thermal Stability of Transparent ITO/n-Ga₂O₃/n+-Ga₂O₃/ITO Rectifiers." ECS Journal of Solid State Science and Technology 10, no. 11 (2021): 115005. http://dx.doi.org/10.1149/2162-8777/ac3ace.

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The thermal stability of n/n+ β-Ga2O3 epitaxial layer/substrate structures with sputtered ITO on both sides to act as rectifying contacts on the lightly doped layer and Ohmic on the heavily doped substrate is reported. The resistivity of the ITO deposited separately on Si decreased from 1.83 × 10−3 Ω.cm as-deposited to 3.6 × 10−4 Ω.cm after 300 °C anneal, with only minor reductions at higher temperatures (2.8 × 10−4 Ω.cm after 600 °C anneals). The Schottky barrier height also decreased with annealing, from 0.98 eV in the as-deposited samples to 0.85 eV after 500 °C annealing. The reverse break

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9

Pintro, Chris J., Analeece K. Long, Allison J. Amonette, James M. Lobue, and Clifford W. Padgett. "Crystal structures and Hirshfeld surface analysis of 5-amino-1-(4-methoxyphenyl)pyrazole-4-carboxylic acid and 5-amino-3-(4-methoxyphenyl)isoxazole." Acta Crystallographica Section E Crystallographic Communications 78, no. 3 (2022): 336–39. http://dx.doi.org/10.1107/s2056989022001827.

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The title compounds, C11H11N3O3, (I), and C10H10N2O2, (II), are commercially available and were crystallized from ethyl acetate solution. The dihedral angle between the pyrazole and phenyl rings in (I) is 52.34 (7)° and the equivalent angle between the isoxazole and phenyl rings in (II) is 7.30 (13)°. In the crystal of (I), the molecules form carboxylic acid inversion dimers with an R(8) ring motif via pairwise O—H...O hydrogen bonds. In the crystal of (II), the molecules are linked via N—H...N hydrogen bonds forming chains propagating along [010] with a C(5) motif. A weak N—H...π interaction

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10

HÄCKEL, S., J. DONEIT, A. PINKOWSKI, and W. J. LORENZ. "DIODE CHARACTERISTICS OF YBa2Cu3O7/n- TYPE SILICON CONTACTS." Modern Physics Letters B 02, no. 11n12 (1988): 1303–8. http://dx.doi.org/10.1142/s0217984988001284.

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The temperature dependences of diode characteristics were measured on high-T c -superconducting YBa 2 Cu 3 O 7 (polycrystalline)/n-type silicon (monocrystalline) contacts using a common two-pole-technique at low frequencies. The non-superconducting p-type semiconductor YBa 2 Cu 3 O 6.5 (polycrystalline) served as a reference substance. The temperature coefficients of the diffusion voltage, the diffusion current and the saturation current were found to be finite at T>T c , but almost zero at T≤T c . At T=78 K , the diffusion voltage of the diode YBa 2 Cu 3 O 7/n-type silicon was about 200 mV

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11

Moreno-Fuquen, Rodolfo, Nory J. Mariño, and Alan R. Kennedy. "Crystal structure ofN-(2-hydroxy-5-methylphenyl)benzamide." Acta Crystallographica Section E Crystallographic Communications 71, no. 12 (2015): o943. http://dx.doi.org/10.1107/s2056989015020575.

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In the title compound, C14H13NO2, the mean plane of the non-H atoms of the central amide fragment C—N—C(=O)—C (r.m.s. deviation = 0.029 Å) forms dihedral angles of 5.63 (6) and 10.20 (5)° with the phenyl and hydroxyphenyl rings, respectively. A short intramolecular N—H...O contact is present. In the crystal, the molecules are linked by O—H...O hydrogen bonds to generateC(7) chains along [100]. The chains are reinforced by weak C—H...O contacts, which together with the O—H...O bonds lead toR22(7) loops. Very weak N—H...O interactions link the molecules into inversion dimers.

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12

Henschel, Dagmar, Oliver Moers, Ilona Lange, Armand Blaschette, and Peter G. Jones. "Polysulfonylamine, CLV [1]. Starke und schwache Wasserstoffbrücken in den Kristallstrukturen von 2,2΄-Bipyridinium-, 1,10-Phenanthrolinium- und 1,8-Bis(dimethylamino)naphthalinium-dimesylamid / Polysulfonylamines, CLV [1]. Strong and Weak Hydrogen Bonding in the Crystal Structures of 2,2΄-Bipyridinium, 1,10-Phenanthrolinium and 1,8-Bis(dimethylamino)naphthalinium Dimesylamide." Zeitschrift für Naturforschung B 57, no. 7 (2002): 777–90. http://dx.doi.org/10.1515/znb-2002-0710.

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As a sequel to prior reports on strong and weak hydrogen bonding in onium di(methanesulfonyl) amide crystals, low-temperature X-ray structures are described for three salts of general formula BH+(MeSO2)2N-, where BH+ is 2,2΄-bipyridinium (1; monoclinic, space group P21/n, Z΄ = 1), 1,10-phenanthrolinium (2; monoclinic, P21/c, Z΄ = 2), or 1,8-bis(dimethylamino) naphthalinium (3; orthorhombic, P212121, Z΄ = 1). Monoprotonation of the organic bases by (MeSO2)2NH results in the formation of an intra-cation N-H···N hydrogen bond, which is asymmetric in 1 and 2, but approximately symmetric in the pro

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13

Ngoma Tchibouanga, Remi Rolland, and Ayesha Jacobs. "Crystal Structures and Physicochemical Properties of 3-Chloro-4-hydroxyphenylacetic Acid Salts with Amines." Molecules 28, no. 19 (2023): 6965. http://dx.doi.org/10.3390/molecules28196965.

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3-chloro-4-hydroxyphenylacetic acid (CHPAA) is a fungal metabolite. It is a small molecule that is useful in crystal engineering studies due to the functional groups present. Six amines were selected to form salts with CHPAA. Linear derivatives included diethylamine (DEA) and di-N-butylamine (DBM). The aromatic compounds chosen were 2-aminopyridine (A2MP), 2-amino-4-methylpyridine (A24MP), 2-amino-6-methylpyridine (A26MP) and 4-dimethylaminopyridine (DMAP). The salts were characterised using single-crystal X-ray diffraction, thermal analysis, FTIR spectroscopy and Hirshfeld surface analysis. F

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14

DEVILLERS, OLIVIER. "SIMULTANEOUS CONTAINMENT OF SEVERAL POLYGONS: ANALYSIS OF THE CONTACT CONFIGURATIONS." International Journal of Computational Geometry & Applications 03, no. 04 (1993): 429–42. http://dx.doi.org/10.1142/s0218195993000270.

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The main concern of this paper is the detection of double contact configurations for some polygons moving in translation in a polygonal environment. We first establish some general properties about such configurations and give conditions of existence of double contacts for two or three objects. For three convex polygons moving in a polygonal environment or three simple polygons moving in a rectangle there always exists a double contact. Two examples without possibility of double contacts are given, one with three polygons (not convex) moving in a polygonal environment, and one with four convex

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15

Ben Ali, Abdelkader, Youness El Bakri, Chin-Hung Lai, et al. "Crystal structure, computational study and Hirshfeld surface analysis of ethyl (2S,3R)-3-(3-amino-1H-1,2,4-triazol-1-yl)-2-hydroxy-3-phenylpropanoate." Acta Crystallographica Section E Crystallographic Communications 75, no. 12 (2019): 1919–24. http://dx.doi.org/10.1107/s2056989019015743.

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In the title molecule, C13H16N4O3, the mean planes of the phenyl and triazole rings are nearly perpendicular to one another as a result of the intramolecular C—H...O and C—H...π(ring) interactions. In the crystal, layers parallel to (101) are generated by O—H...N, N—H...O and N—H...N hydrogen bonds. The layers are connected by inversion-related pairs of C—H...O hydrogen bonds. The experimental molecular structure is close to the gas-phase geometry-optimized structure calculated by DFT methods. Hirshfeld surface analysis indicates that the most important interaction involving hydrogen in the ti

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16

van Terwingen, Steven, Ruimin Wang та Ulli Englert. "Three for the Price of One: Concomitant I···N, I···O, and I···π Halogen Bonds in the Same Crystal Structure". Molecules 27, № 21 (2022): 7550. http://dx.doi.org/10.3390/molecules27217550.

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The ditopic molecule 3-(1,3,5-trimethyl-1H-4-pyrazolyl)pentane-2,4-dione (HacacMePz) combines two different Lewis basic sites. It forms a crystalline adduct with the popular halogen bond (XB) donor 2,3,5,6-tetrafluoro-1,4-diiodobenzene (TFDIB) with a HacacMePz:TFDIB ratio of 2 : 3. In a simplified picture, the topology of the adduct corresponds to a hcb net. In addition to the expected acetylacetone keto O and pyrazole N acceptor sites, a third and less common short contact to a TFDIB iodine is observed: The acceptor site is again the most electron-rich site of the pyrazole π-system. This imin

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17

Zaoui, Younes, Youssef Ramli, Jamal Taoufik, et al. "Ethyl 2-(4-benzyl-3-methyl-6-oxo-1,6-dihydropyridazin-1-yl)acetate: crystal structure and Hirshfeld surface analysis." Acta Crystallographica Section E Crystallographic Communications 75, no. 3 (2019): 392–96. http://dx.doi.org/10.1107/s205698901900241x.

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The title compound, C16H18N2O3, is constructed about a central oxopyridazinyl ring (r.m.s. deviation = 0.0047 Å), which is connected to an ethylacetate group at the N atom closest to the carbonyl group, and benzyl and methyl groups second furthest and furthest from the carbonyl group, respectively. An approximately orthogonal relationship exists between the oxopyridazinyl ring and the best plane through the ethylacetate group [dihedral angle = 77.48 (3)°]; the latter lies to one side of the central plane [the Nr—Nr—Cm—Cc (r = ring, m = methylene, c = carbonyl) torsion angle being 104.34 (9)°].

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18

Masmitjà, Gerard, Luís G. Gerling, Pablo Ortega, et al. "V2Ox-based hole-selective contacts for c-Si interdigitated back-contacted solar cells." Journal of Materials Chemistry A 5, no. 19 (2017): 9182–89. http://dx.doi.org/10.1039/c7ta01959a.

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19

Naghiyev, Farid N., Maria M. Grishina, Victor N. Khrustalev, et al. "Crystal structure and Hirshfeld surface analysis of ethyl 6′-amino-2′-(chloromethyl)-5′-cyano-2-oxo-1,2-dihydrospiro[indoline-3,4′-pyran]-3′-carboxylate." Acta Crystallographica Section E Crystallographic Communications 77, no. 7 (2021): 739–43. http://dx.doi.org/10.1107/s2056989021006459.

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The molecular conformation of the title compound, C17H14ClN3O4, is stabilized by an intramolecular C—H...O contact, forming an S(6) ring motif. In the crystal, the molecules are connected by N—H...O hydrogen-bond pairs along the b-axis direction as dimers with R 2 2(8) and R 2 2(14) ring motifs and as ribbons formed by intermolecular C—H...N hydrogen bonds. There are weak van der Waals interactions between the ribbons. The most important contributions to the surface contacts are from H...H (34.9%), O...H/H...O (19.2%), C...H/H...C (11.9%), Cl...H/H...Cl (10.7%) and N...H/H...N (10.4%) interact

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20

Sivajeyanthi, Palaniyappan, Muthaiah Jeevaraj, Bellarmin Edison, and Kasthuri Balasubramani. "Crystal structure and Hirshfeld surface analysis of (E)-4-amino-N′-[1-(4-methylphenyl)ethylidene]benzohydrazide." Acta Crystallographica Section E Crystallographic Communications 73, no. 7 (2017): 1029–32. http://dx.doi.org/10.1107/s205698901700857x.

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The structure of the title Schiff base, C16H17N3O, displays atransconfiguration with respect to the C=N double bond, with a dihedral angle of 14.98 (9)° between the benzene rings. In the crystal, molecules are linked by N—H...O and C—H...O hydrogen-bonding interactions, giving sheets extending across the (001) plane. Hirshfeld surface analysis gave fingerprint plots showing enrichment ratios for H...H, O...H, N...H and C...H contacts compared to C...C, N...N and C...N contacts, indicating a high propensity for H...H interactions to form in the crystal.

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21

Rusanova, Julia A., Dmytro Bederak та Vladimir N. Kokozay. "Bis{μ-2,2′-[(3,4-dithiahexane-1,6-diyl)bis(nitrilomethanylylidene)]bis(4-bromophenolato)-κ4O,N,N′,O′}dicopper(II)". Acta Crystallographica Section E Crystallographic Communications 74, № 1 (2018): 38–40. http://dx.doi.org/10.1107/s2056989017017790.

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The crystal structure of the title compound, [Cu2(C18H12Br2N4O2S2)2], consists of binuclear complex units which lie across inversion centres and are connected by weak Cu—O coordination bonds forming chains along thebaxis. The CuIIion is five-coordinated by two N atoms and two O atoms of the chelating ligand and one symmetry-related O atom forming a square-pyramidal coordination geometry. In the crystal, short S...Br contacts connect neighbouring chains into a two-dimensional network parallel to (101).

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Ejaz, Islam Ullah Khan, William T. A. Harrison, and Rukhsana Anjum. "N,N′-[1,3-Phenylenebis(methylene)]di-p-toluenesulfonamide." Acta Crystallographica Section E Structure Reports Online 68, no. 4 (2012): o950. http://dx.doi.org/10.1107/s1600536812007222.

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In the title compound, C22H24N2O4S2, the dihedral angles between the central benzene ring and the pendant rings are 66.96 (13) and 69.37 (13)°. The torsion angles for the C—N—S—C fragments are −68.5 (3) and −72.6 (3)°. In the crystal, molecules are linked by N—H...O hydrogen bonds to generate infinite (001) sheets containingR44(28) loops. A weak aromatic π–π stacking contact between one of the terminal benzene rings and its inversion-related partner is also observed [centroid-to-centroid separation = 3.796 (2) Å and slippage = 1.581 Å], as are two possible C—H...π contacts.

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23

Qadir, Adnan M., Sevgi Kansiz, Georgina M. Rosair, Necmi Dege, and Turganbay S. Iskenderov. "Crystal structure and Hirshfeld surface analysis of a copper(II) complex with ethylenediamine and non-coordinated benzoate." Acta Crystallographica Section E Crystallographic Communications 76, no. 1 (2020): 111–14. http://dx.doi.org/10.1107/s2056989019016669.

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In the title compound, diaquabis(ethylenediamine-κ2 N,N′)copper(II) bis(2-nitrobenzoate), [Cu(C2H8N2)2(H2O)2](C7H4NO4)2, two diaquabis(ethylenediamine)copper(II) cations and four nitrobenzoate anions are present in the asymmetric unit. All four anions are `whole-molecule' disordered over two sets of sites. The major components have refined occupancies of 0.572 (13), 0.591 (9), 0.601 (9) and 0.794 (10). The CuII ions exhibit slightly distorted octahedral geometries. In the crystal, cations and anions are connected to each other via N—H...O and O—H...O hydrogen bonds, forming a two-dimensional n

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24

Flores-Alamo, Marcos, Ruth Meléndrez-Luévano, José A. Ortiz Márquez, Estibaliz Sansinenea Royano, and Blanca M. Cabrera-Vivas. "Crystal structure of (E)-1-(2-nitrobenzylidene)-2,2-diphenylhydrazine." Acta Crystallographica Section E Structure Reports Online 70, no. 9 (2014): o909—o910. http://dx.doi.org/10.1107/s1600536814016109.

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The title compound, C19H15N3O2, shows anEconformation of the imine bond. The dihedral angle between the planes of the phenyl rings in the diphenylhydrazine groups is 88.52 (4)°. The 2-nitrobenzene ring shows a torsion angle of 10.17 (8)° with the C=N—N plane. A short intramolecular C—H...O contact occurs. In the crystal, only van der Waals contacts occur between the molecules.

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25

O'Brien, Patrick, Matthias Zeller та Wei-Tsung Lee. "Crystal structure of (2-{[(8-aminonaphthalen-1-yl)imino]methyl}-4,6-di-tert-butylphenolato-κ3 N,N′,O)bromidonickel(II)". Acta Crystallographica Section E Crystallographic Communications 74, № 4 (2018): 469–73. http://dx.doi.org/10.1107/s2056989018003651.

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The title compound, [NiBr(C25H29N2O)], contains an NiII atom with a slightly distorted square-planar coordination environment defined by one O and two N atoms from the 2-{[(8-aminonaphthalen-1-yl)imino]methyl}-4,6-di-tert-butylphenolate ligand and a bromide anion. The Ni—O and Ni—N bond lengths are slightly longer than those observed in the phenyl backbone counterpart, which can be attributed to the larger steric hindrance of the naphthyl group in the structure of the title compound. The molecule as a whole is substantially distorted, with both the planar naphthalene-1,8-diamine and imino–meth

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26

Okojie, Robert S., and Dorothy Lukco. "Pt:Ti Diffusion Barrier, Interconnect, and Simultaneous Ohmic Contacts to n- and p-Type 4H-SiC." Materials Science Forum 924 (June 2018): 381–84. http://dx.doi.org/10.4028/www.scientific.net/msf.924.381.

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We report the initial results of using co-sputtered Pt:Ti 80:20 at. % composition ratio metallization as a diffusion barrier against gold (Au) and oxygen (O), as an interconnect layer, as well as forming simultaneous ohmic contacts to n-and p-type 4H-SiC. Having a single conductor with such combined multi-functional attributes would appreciably reduce the fabrication costs, processing time and complexity that are inherent in the production of SiC based devices. Auger Electron Spectroscopy, Focused Ion Beam-assisted Field Emission Scanning Electron Microscopy and Energy Dispersive Spectroscopy

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27

Azzam, Rasha A., Galal H. Elgemeie, Rokia Ramadan, and Peter G. Jones. "Crystal structure of 2-cyano-3,3-bis(ethylsulfanyl)-N-o-tolylacrylamide." Acta Crystallographica Section E Crystallographic Communications 73, no. 5 (2017): 752–54. http://dx.doi.org/10.1107/s2056989017005783.

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In the molecule of the title compound, C15H18N2OS2, the central S2C=C(CN)C moiety is planar (r.m.s. deviation = 0.029 Å). The C=O and C—CN groups aretransto each other across their common C—C bond. In the crystal, one classical and two `weak' hydrogen bonds combine with borderline N...N and S...S contacts to form layers parallel to (10-2). One ethyl group is disordered over two positions with relative occupancy 0.721/0.279 (7).

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28

Overstreet, Shayla M. J., Ian M. Genzia, Alexander Nguyen, Zachary J. Auleciems, Abby R. Jennings, and Andrew J. Peloquin. "Synthesis and crystal structure of 2-[(2,3,5,6-tetrafluoropyridin-4-yl)amino]ethyl methacrylate." Acta Crystallographica Section E Crystallographic Communications 79, no. 6 (2023): 1–0. http://dx.doi.org/10.1107/s2056989023004334.

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In the title compound, C11H10F4N2O2, the conformation about the N—C—C—O bond is gauche [torsion angle = 61.84 (13)°]. In the crystal, N—H...O hydrogen bonds link the molecules into [010] chains, which are cross-linked by C—H...F and C—H...π contacts. Hirshfeld surface analysis was conducted to aid in the visualization of these various influences on the packing. This analysis showed that the largest contribution to the surface contacts arises from F...H/H...F interactions (35.6%), followed by O...H/H...O (17.8%) and H...H (12.7%).

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29

Salian, Akshatha R., Sabine Foro, and B. Thimme Gowda. "Crystal structure and Hirshfeld surface analysis of two (E)-N′-(para-substituted benzylidene) 4-chlorobenzenesulfonohydrazides." Acta Crystallographica Section E Crystallographic Communications 74, no. 12 (2018): 1808–14. http://dx.doi.org/10.1107/s205698901801592x.

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Two (E)-N′-(p-substituted benzylidene)-4-chlorobenzenesulfonohydrazides, namely, (E)-4-chloro-N′-(4-chlorobenzylidene)benzenesulfonohydrazide, C13H10Cl2N2O2S, (I), and (E)-4-chloro-N′-(4-nitrobenzylidene)benzenesulfonohydrazide, C13H10ClN3O4S, (II), have been synthesized, characterized and their crystal structures studied to explore the effect of the nature of substituents on the structural parameters. Compound (II) crystallized with two independent molecules [(IIA) and IIB)] in the asymmetric unit. In both compounds, the configuration around the C=N bond is E. The molecules are twisted at the

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30

Bakhshipour, Bahar, Atekeh Tarahhomi, and Arie van der Lee. "Synthesis and structural study of five new phosphoric triamides: interplay between classical and non-classical intermolecular interactions." Zeitschrift für Kristallographie - Crystalline Materials 236, no. 11-12 (2021): 301–12. http://dx.doi.org/10.1515/zkri-2021-2050.

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Abstract Phosphoric triamides are attractive to investigate because of their extensive applications in various fields, especially in medicine. Five new phosphoric triamides with the main parts [N]P(O)[NH]2 and [C(O)NH]P(O)[N]2 have been structurally analyzed by single crystal MoKα/synchrotron-based X-ray diffraction and characterized by spectroscopic methods (FT-IR and 1H, 13C, 31P NMR). Compounds crystallize in orthorhombic (1 with space group Pnma) and monoclinic (2 (P21/a), 3 (C2/c), 4 (P21/n) and 5 (P21/c)) crystal systems. The asymmetric unit of all structures consists of one phosphoric t

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31

Che, Guang-Bo. "Poly[bis[[4-(1H-1,3,7,8-tetraazacyclopenta[l]phenanthren-2-yl)phenol-κ2 N 7,N 8]manganese(II)]-di-μ3-benzene-1,3-dicarboxylato-κ4 O:O′:O′′,O′′′]". Acta Crystallographica Section E Structure Reports Online 62, № 7 (2006): m1686—m1688. http://dx.doi.org/10.1107/s160053680602424x.

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In the title complex, [Mn2(C8H4O4)2(C19H12N4O)2] n , the MnII atom is six-coordinated by two N atoms from the substituted phenanthroline ligand and four O atoms from three different benzene-1,3-dicarboxylate (1,3-BDC) ligands. Adjacent MnII atoms are bridged by the 1,3-BDC ligands to form a double-chain structure which, in turn, is linked to neighboring double chains via π–π contacts to form a two-dimensional supramolecular structure.

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32

Al-Qubati, Mohyeddine, Hazem A. Ghabbour, Saied M. Soliman, Abdullah Mohammed Al-Majid, Assem Barakat, and Mujeeb A. Sultan. "Synthesis of N-(Anthracen-9-ylmethyl)-N-methyl-2-(phenylsulfonyl)ethanamine via Microwave Green Synthesis Method: X-ray Characterization, DFT and Hirshfeld Analysis." Crystals 10, no. 8 (2020): 643. http://dx.doi.org/10.3390/cryst10080643.

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N-(Anthracen-9-ylmethyl)-N-methyl-2-(phenylsulfonyl)ethanamine 3 has been synthesized via the aza-Michael addition approach by reaction of the corresponding amine with the vinyl sulfone derivative under microwave conditions. The structure of the aza-Michael product 3 is elucidated by X-ray crystallography. The study of molecular packing by employing the Hirshfeld analysis indicates that the percentages of O…H, C…H and H…H contacts are 16.8%, 34.1% and 48.6%, respectively, where the O...H hydrogen bonds have the characteristics of short and strong contacts while the C...H contacts are considere

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33

Liang, Ying, Li-Qiao Shi, and Zi-Wen Yang. "Crystal structure ofN-{4-[(6-chloropyridin-3-yl)methoxy]phenyl}-2,6-difluorobenzamide." Acta Crystallographica Section E Crystallographic Communications 72, no. 1 (2016): 60–62. http://dx.doi.org/10.1107/s2056989015023701.

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In the title compound, C19H13ClF2N2O2, the conformation of the N—H bond in the amide segment isantito the C=O bond. The molecule is not planar, with dihedral angles between the central benzene ring and the outer benzene and pyridyl rings of 73.35 (7) and 81.26 (6)°, respectively. A weak intramolecular C—H...O hydrogen bond occurs. In the crystal, N—H...N, C—H...O and C—H...F hydrogen bonds lead to the formation of dimers. The N—H...N inversion dimers are linked by π–π contacts between adjacent pyridine rings [centroid–centroid = 3.8541 (12) Å] and C—H...π interactions. These contacts combine t

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34

Yousefi, Zakieh, Hossein Eshtiagh-Hosseini, Alireza Salimi та Janet Soleimannejad. "(2-Aminopyrimidine-κN1)aqua(pyridine-2,6-dicarboxylato-κ3O2,N,O6)copper(II): X-ray and DFT calculated structure". Acta Crystallographica Section C Structural Chemistry 71, № 5 (2015): 386–93. http://dx.doi.org/10.1107/s2053229615005331.

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In the title compound, [Cu(C7H3N2O4)(C4H5N2)(H2O)], (I), pyridine-2,6-dicarboxylate (pydc2−), 2-aminopyrimidine and aqua ligands coordinate the CuIIcentre through two N atoms, two carboxylate O atoms and one water O atom, respectively, to give a nominally distorted square-pyramidal coordination geometry, a common arrangement for copper complexes containing the pydc2−ligand. Because of the presence of Cu...Xbridgedcontacts (X= N or O) between adjacent molecules in the crystal structures of (I) and three analogous previously reported compounds, and the corresponding uncertainty about the effecti

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35

Purandara, H., Sabine Foro, and B. Thimme Gowda. "Comparison of the crystal structures and Hirshfeld surface analysis of five N-(4-methylbenzenesulfonyl)glycine hydrazone derivatives." Acta Crystallographica Section C Structural Chemistry 74, no. 11 (2018): 1553–60. http://dx.doi.org/10.1107/s2053229618014420.

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The crystal structures of N-(4-methylbenzenesulfonyl)glycine hydrazone and four derivatives with four different substituents have been investigated, namely, (E)-N-{2-[2-(benzylidene)hydrazinyl]-2-oxoethyl}-4-methylbenzenesulfonamide, C16H17N3O3S, (I), (E)-N-{2-[2-(4-bromobenzylidene)hydrazinyl]-2-oxoethyl}-4-methylbenzenesulfonamide, C16H16BrN3O3S, (II), (E)-N-{2-[2-(4-chlorobenzylidene)hydrazinyl]-2-oxoethyl}-4-methylbenzenesulfonamide, C16H16ClN3O3S, (III), (E)-N-(2-{2-[4-(dimethylamino)benzylidene]hydrazinyl}-2-oxoethyl)-4-methylbenzenesulfonamide, C18H22N4O3S, (IV), and (E)-N-{2-[2-(4-meth

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36

Yasmin, Sabina, Saswata Rabi, Avijit Chakraborty, Huey Chong Kwong, Edward R. T. Tiekink, and Tapashi Ghosh Roy. "[rac-1,8-Bis(2-carbamoylethyl)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane]copper(II) diacetate tetrahydrate: crystal structure and Hirshfeld surface analysis." Acta Crystallographica Section E Crystallographic Communications 77, no. 12 (2021): 1316–22. http://dx.doi.org/10.1107/s2056989021012184.

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The title CuII macrocyclic complex salt tetrahydrate, [Cu(C22H46N6O2)](C2H3O2)2·4H2O, sees the metal atom located on a centre of inversion and coordinated within a 4 + 2 (N4O2) tetragonally distorted coordination geometry; the N atoms are derived from the macrocycle and the O atoms from weakly associated [3.2048 (15) Å] acetate anions. Further stability to the three-ion aggregate is provided by intramolecular amine-N—H...O(carboxylate) hydrogen bonds. Hydrogen bonding is also prominent in the molecular packing with amide-N—H...O(amide) interactions, leading to eight-membered {...HNCO}2 synthon

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37

Moers, Oliver, Karna Wijaya, Thomas Hamann, Armand Blaschette, and Peter G. Jones. "Polysulfonylamine, CXLIII [1], Rolle schwacher Wasserstoffbrücken (C - H···O) in den Kristallstrukturen von 2,6-Dimethylpyridinium-, 1-Hydroxypyridinium- und Imidazolium-dimesylamid / Polysulfonylamines, CXLIII [1], Role of Weak Hydrogen Bonds (C - H···O) in the Crystal Structures of 2,6-Dimethylpyridinium , 1-Hydroxypyridinium and Imidazolium Dimesylamide." Zeitschrift für Naturforschung B 56, no. 10 (2001): 1052–62. http://dx.doi.org/10.1515/znb-2001-1014.

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In order to study hydrogen bonding networks in ionic crystals, low-temperature X-ray structures were determined for three onium salts of general formula BH+(MeSO2)2N- , where BH+ is 2,6-dimethylpyridinium (1; monoclinic, space group P21/c, Z′ = 1), 1-hydroxypyridinium (2; triclinic, P1̅, Z′ = 1), or imidazolium (3; monoclinic, Cc, Z′ = 1). The asymmetric units consist of cation-anion pairs assembled in 1 and 3 by ordinary N+ - H···N hydrogen bonds, in 2 by a very short N+ - O - H···N- bond belonging to the class (+/-)CAHB [H···O 148(3), O···N 253.5(2) pm, O - H···N 175(3)°]. The second N -H do

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38

Johnston, Andrea, Alastair J. Florence, and Alan R. Kennedy. "Hydrochlorothiazide N,N-dimethylacetamide disolvate." Acta Crystallographica Section E Structure Reports Online 62, no. 7 (2006): o2926—o2928. http://dx.doi.org/10.1107/s1600536806022859.

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Hydrochlorothiazide forms a 1:2 solvate with N,N-dimethylacetamide (systematic name: 6-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide dimethylacetamide disolvate), C7H8ClN3O4S2·2C4H9NO. The compound crystallizes with one hydrochorothiazide and two disordered solvent molecules in the asymmetric unit, with a hydrogen-bonding network comprising four N—H...O contacts.

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39

Trávníček, Zdeněk, Jaromír Marek та Šárka Čermáková. "(μ3-Benzene-1,3,5-tricarboxylato)tris[aqua(N,N,N′,N′′,N′′-pentamethyldiethylenetriamine)nickel(II)] tris(perchlorate) 4.25-hydrate". Acta Crystallographica Section E Structure Reports Online 63, № 11 (2007): m2860—m2861. http://dx.doi.org/10.1107/s1600536807051938.

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In the title complex, [Ni3(C9H3O6)(C9H23N3)3(H2O)3](ClO4)3·4.25H2O, the three NiII centres are bridged by a benzene-1,3,5-tricarboxylate(3−) anion (btc). Each of the metal centres is coordinated by three N atoms of a tridentate N,N,N′,N′′,N′′-pentamethyldiethylenetriamine ligand (pmdien), two O atoms of the btc ligand and one water molecule in a distorted octahedral geometry. The secondary structure is stabilized by a variety of O—H...O hydrogen bonds and C—H...O interactions that serve to connect the complex cations, perchlorate anions and water solvent molecules. Variability of intermolecula

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40

Smith, Ben E., Jeremy M. Carr, and Gregory S. Tschumper. "Cis/Trans Energetics in Epoxide, Thiirane, Aziridine and Phosphirane Containing Cyclopentanols: Effects of Intramolecular OH⋯O, S, N and P Contacts." Molecules 24, no. 14 (2019): 2523. http://dx.doi.org/10.3390/molecules24142523.

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A recent computational analysis of the stabilizing intramolecular OH⋯O contact in 1,2-dialkyl-2,3-epoxycyclopentanol diastereomers has been extended to thiiriane, aziridine and phosphirane analogues. Density functional theory (DFT), second-order Møller-Plesset perturbation theory (MP2) and CCSD(T) coupled-cluster computations with simple methyl and ethyl substituents indicate that electronic energies of the c i s isomers are lowered by roughly 3 to 4 kcal mol−1 when the OH group of these cyclopentanol systems forms an intramolecular contact with the O, S, N or P atom on the adjacent carbon. Th

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41

Yoshizawa, Fumishi, Anna Okui, Daisuke Nakane та Takashiro Akitsu. "Crystal structure and Hirshfeld surface analysis of aqua(1H-imidazole-κN ³)[N-(2-oxidobenzylidene)threonato-κ³ O,N,O′]zinc(II)". Acta Crystallographica Section E Crystallographic Communications 81, № 4 (2025): 332–35. https://doi.org/10.1107/s2056989025002385.

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The title complex, [Zn(C11H11NO4)(C3H4N2)(H2O)], which includes a tridentate ligand, was synthesized from L-threonine and salicylaldehyde. One water molecule and one imidazole molecule additionally coordinate the zinc(II) center in a distorted trigonal–bipyramidal geometry. The crystal structure features N—H...O and O—H...O hydrogen bonds. A Hirshfeld surface analysis indicates that the most important contributions to the packing are from H...H/H...H (50.7%) and O...H/H...O (25.0%) contacts.

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42

Li, Xueshu, Sean Parkin, and Hans-Joachim Lehmler. "2,4-Dichloro-1-iodo-6-nitrobenzene." Acta Crystallographica Section E Structure Reports Online 70, no. 5 (2014): o607. http://dx.doi.org/10.1107/s1600536814008733.

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In the crystal structure of the title compound, C6H2Cl2INO2, there are weak C—H...Cl interactions and I...O [3.387 (4) Å] close contacts. These interactions form sheets in theacplane, with the closest contact between adjacent planes occurring between inversion-related nitro O atoms [3.025 (8) Å]. The molecule possesses mirror symmetry, with the halogen, N and C atoms all lying in the mirror plane. Hence, the dihedral angle between the benzene ring and the nitro group is 90°.

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43

Rusanova, Julia A., Vladimir N. Kokozay та Olena Bondarenko. "Crystal structure of bis(μ-{2-[(5-bromo-2-oxidobenzylidene)amino]ethyl}sulfanido-κ3 N,O,S){2,2′-[(3,4-dithiahexane-1,6-diyl)bis(nitrilomethanylylidene)]bis(4-bromophenolato)-κ4 O,N,N′,O′}dicobalt(III) dimethylformamide monosolvate". Acta Crystallographica Section E Crystallographic Communications 75, № 6 (2019): 863–66. http://dx.doi.org/10.1107/s2056989019007217.

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The title binuclear CoIII complex, [Co2(C9H8BrNOS)2(C18H16Br2N2O2S2)]·C3H7NO, with a Schiff base ligand formed in situ from cysteamine (2-aminoethanethiol) and 5-bromosalicylaldehyde crystallizes in the space group P21. It was found that during the synthesis the ligand undergoes spontaneous oxidation, forming the new ligand H2 L′ having an S—S bond. Thus, the asymmetric unit consists of one Co2(L)2(L′) molecule and one DMF solvent molecule. Each CoIII ion has a slightly distorted octahedral S2N2O2 coordination geometry. In the crystal, the components are linked into a three-dimensional network

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44

Zhang, Yu-Cheng, Xiu-Qin Zhang, Kai Wang, and Qiang Chen. "N-(2-Chloroacetyl)glycine." Acta Crystallographica Section E Structure Reports Online 69, no. 11 (2013): o1712. http://dx.doi.org/10.1107/s1600536813028997.

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The title compound, C4H6ClNO3, crystallizes with two independent molecules (AandB) in the asymmetric unit. In each molecule, there are N—H...O and N—H...Cl hydrogen bonds. Both molecules are relatively planar, with the mean plane of the acetamide [N—C(=O)C] group being inclined to the mean plane of the acetate group [C—C(=O)O] by 9.23 (13)° in moleculeAand 6.23 (12)° in moleculeB. In the crystal, adjacent molecules are linked by O—H...O hydrogen bonds and weak C—H...O contacts forming –A–A–A– and –B–B–B– parallel chains propagating along thea-axis direction.

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45

Schaper, Wiebke, Ilona Lange, Dagmar Henschel, Oliver Moers, Armand Blaschette, and Peter G. Jones. "Polysulfonylamine, CXL [1]. N-Cycloalkyldimesylamine C„H2n-1/N(SO2CH3)2: Synthesen (n = 3 -6 ), Festkörper-Molekülstrukturen (n = 4 -6 ) Und Rolle Schwacher Wasserstoffbrücken C-H···O In Den Kristallstrukturen." Zeitschrift für Naturforschung B 56, no. 8 (2001): 765–77. http://dx.doi.org/10.1515/znb-2001-0810.

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The new disulfonylamines R -N (SO2Me)2, where R = cyclopropyl (1), cyclobutyl (2), cyclopentyl (3) or cyclohexyl (4), were prepared according to an established one-step procedure (condensation of RNH2 with two equivalents of MeSO2Cl, NaH as basic auxiliary). Whereas the structure determination for 1 was marred by severe disorder, compounds 2 -4 have been characterized by low-temperature X-ray diffraction (2: monoclinic, space group P21 Z ' = 2, pseudo-P21/c packing; 3: triclinic, P1̄, Z' - 1; 4: orthorhombic, Pbca, Z ' = 1). The four independent molecules display puckered carbocycles, whereby

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46

Geetha, Doreswamy, Haleyur G. Anil Kumar, Thaluru M. Mohan Kumar, et al. "Synthesis, crystal structure and Hirshfeld surface analysis of N-(4-fluorophenyl)-N-isopropyl-2-(methylsulfonyl)acetamide." Acta Crystallographica Section E Crystallographic Communications 79, no. 5 (2023): 512–15. http://dx.doi.org/10.1107/s2056989023003675.

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The synthesis and crystal structure of the title compound, C12H16FNO3S, which is related to the herbicide flufenacet, are presented. The dihedral angle between the amide group and the fluorinated benzene ring is 87.30 (5)° and the N—C—C—S torsion angle defining the orientation of the methylsulfonyl substituent relative to the amide group is 106.91 (11)°. In the crystal, inversion-related molecules form dimers as a result of pairwise C—H...O hydrogen bonds, which appear to be reinforced by short O...π contacts [O...Cg = 3.0643 (11) Å]. A Hirshfeld surface analysis was used to quantify the vario

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47

Noland, Wayland E., Ryan J. Herzig, Abigail J. Engwall, Renee C. Jensen, and Kenneth J. Tritch. "Crystal structures of methyl 3,5-dibromo-4-cyanobenzoate and methyl 3,5-dibromo-4-isocyanobenzoate." Acta Crystallographica Section E Crystallographic Communications 74, no. 3 (2018): 345–48. http://dx.doi.org/10.1107/s2056989018002256.

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The title crystals, C9H5Br2NO2, are the first reported 2,6-dihalophenyl cyanide–isocyanide pair that have neither three- nor two-dimensional isomorphism. Both crystals contain contacts between the carbonyl O atom and a Br atom. In the crystal of the cyanide,R22(10) inversion dimers form based on C[triple-bond]N...Br contacts, a common packing feature in this series of crystals. In the isocyanide, the corresponding N[triple-bond]C...Br contacts are not observed. Instead, the isocyano C atom forms contacts with the methoxy C atom. RNC was refined as a two-component pseudo-merohedral twin.

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48

Sreenivasa, S., S. Naveen, N. K. Lokanath, G. M. Supriya, H. N. Lakshmikantha, and P. A. Suchetan. "Crystal structures of threeN-aryl-2,2,2-tribromoacetamides." Acta Crystallographica Section E Crystallographic Communications 71, no. 9 (2015): 1048–53. http://dx.doi.org/10.1107/s2056989015015248.

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ThreeN-aryl-2,2,2-tribromoacetamides, namely, 2,2,2-tribromo-N-(2-fluorophenyl)acetamide, C8H5Br3FNO, (I), 2,2,2-tribromo-N-[3-(trifluoromethyl)phenyl]acetamide, C9H5Br3F3NO, (II) and 2,2,2-tribromo-N-(4-fluorophenyl)acetamide, C8H5Br3FNO, (III) were synthesized and their crystal structures were analysed. In the crystal structure of (I), C—Br...πarylinteractions connect the molecules into dimers, which in turn are connectedviaBr...Br contacts [3.6519 (12) Å], leading to the formation of a one-dimensional ladder-type architecture. The crystal structure of (II) features chains linked by N—H...O

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Pook, Niels-Patrick, Philipp Hentrich та Mimoza Gjikaj. "Crystal structure of bis[tris(1,10-phenanthroline-κ2N,N′)cobalt(II)] tetranitrateN,N′-(1,4-phenylenedicarbonyl)diglycine solvate octahydrate". Acta Crystallographica Section E Crystallographic Communications 71, № 8 (2015): 910–14. http://dx.doi.org/10.1107/s2056989015013006.

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The complex cation of the title compound, [Co(C12H8N2)3]2(NO3)4·C12H12N2O6·8H2O, contains a CoIIatom with a distorted octahedral coordination environment defined by six N atoms from three bidentate 1,10-phenanthroline ligands. The asymmetric unit of the title compound is completed by one-half of theN,N′-(1,4-phenylenedicarbonyl)diglycine solvent molecule, which is located on a centre of inversion, by two nitrate counter-anions and four solvent water molecules. Two [Co(C12H8N2)3]2+cations are connected through C—H...O contacts and through lone-pair...π interactions involving the non-coordinatin

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50

Suchetan, P. A., Shet M. Prakash, N. K. Lokanath, S. Naveen, and Ismail Warad. "N-[2-(Trifluoromethyl)phenyl]maleamic acid: crystal structure and Hirshfeld surface analysis." Acta Crystallographica Section E Crystallographic Communications 75, no. 6 (2019): 766–69. http://dx.doi.org/10.1107/s2056989019006509.

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The title molecule, C11H8F3NO3, adopts a cis configuration across the –C=C– double bond in the side chain and the dihedral angle between the phenyl ring and side chain is 47.35 (1)°. The –COOH group adopts a syn conformation (O=C—O—H = 0°), unlike the anti conformation observed in related maleamic acids. In the crystal, inversion dimers linked by pairs of O—H...O hydrogen bonds are connected via N—H...O hydrogen bonds and C—H...O interactions into (100) sheets, which are cross-linked by another C—H...O interaction to result in a three-dimensional network. The Hirshfeld surface fingerprint plot

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