scholarly journals Bis(N′-{(E)-[(2E)-1,3-diphenylprop-2-en-1-ylidene]amino}-N-ethylcarbamimidothioato-κ2N′,S)zinc(II): crystal structure and Hirshfeld surface analysis

2017 ◽  
Vol 73 (7) ◽  
pp. 1001-1008 ◽  
Author(s):  
Ming Yueh Tan ◽  
Karen A. Crouse ◽  
Thahira B. S. A. Ravoof ◽  
Mukesh M. Jotani ◽  
Edward R. T. Tiekink
Keyword(s):  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Asymmetric Unit ◽  
Tetrahedral Geometry ◽  
Π Interactions ◽  
Distorted Tetrahedral Geometry ◽  
Hirshfeld Surfaces ◽  
Phenyl Rings ◽  
The Impact ◽  
Dimeric Aggregates

The title ZnIIcomplex, [Zn(C18H18N3S)2], (I), features two independent but chemically equivalent molecules in the asymmetric unit. In each, the thiosemicarbazonate monoanion coordinates the ZnIIatomviathe thiolate-S and imine-N atoms, with the resulting N2S2donor set defining a distorted tetrahedral geometry. The five-membered ZnSCN2chelate rings adopt distinct conformations in each independent molecule,i.e.one ring is almost planar while the other is twisted about the Zn—S bond. In the crystal, the two molecules comprising the asymmetric unit are linked by amine-N—H...N(imine) and amine-N—H...S(thiolate) hydrogen bondsviaan eight-membered heterosynthon, {...HNCN...HNCS}. The dimeric aggregates are further consolidated by benzene-C—H...S(thiolate) interactions and are linked into a zigzag supramolecular chain along thecaxisviaamine-N—H...S(thiolate) hydrogen bonds. The chains are connected into a three-dimensional architectureviaphenyl-C—H...π(phenyl) and π–π interactions, the latter occurring between chelate and phenyl rings [inter-centroid separation = 3.6873 (11) Å]. The analysis of the Hirshfeld surfaces calculated for (I) emphasizes the different interactions formed by the independent molecules in the crystal and the impact of the π–π interactions between chelate and phenyl rings.

scholarly journals S,S-Diphenyl-S-pyrrolidinoiminosulfonium perchlorate

IUCrData ◽  
2017 ◽  
Vol 2 (9) ◽  
Author(s):  
Md. Chanmiya Sheikh ◽  
Toshiaki Yoshimura ◽  
Eiichi Takata ◽  
Takayoshi Fujii ◽  
Ryuta Miyatake
Keyword(s):  
Hydrogen Bonds ◽  
Three Dimensional ◽  
The Other ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Tetrahedral Geometry ◽  
Bond Lengths ◽  
Distorted Tetrahedral Geometry ◽  
Dimensional Network ◽  
Phenyl Rings

The asymmetric unit of the title salt, C16H19N2S+·ClO4−, consists of two crystallographically independent cations and anions. In the salt, protonation occurs at the nitrile N atom attached to the S atom of the corresponding λ6-sulfanenitrile. The structures of the two independent cations are almost the same and the configuration around the S atom is a slightly distorted tetrahedral geometry, with two S—N bonds and two S—C bonds. The S—N(pyrrolidine) and S=N bond lengths are 1.6216 (18) and 1.503 (2) Å, respectively, for one cation, and 1.6236 (19) and 1.502 (2) Å, respectively, for the other. The dihedral angles between the two phenyl rings in the cations are 76.61 (9) and 76.42 (9)°. There are N—H...O hydrogen bonds, which link the cation and the anion. The cation–anion pairs are further linked by C—H...O and C—H...N hydrogen bonds, forming a three-dimensional network.

scholarly journals 6,7-Dimethoxy-2,4-diphenylquinoline

2014 ◽  
Vol 70 (2) ◽  
pp. o165-o165
Author(s):  
M. Prabhuswamy ◽  
S. Madan Kumar ◽  
T. R. Swaroop ◽  
K. S. Rangappa ◽  
N. K. Lokanath
Keyword(s):  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Three Dimensional ◽  
Asymmetric Unit ◽  
Compound C ◽  
Centroid Distance ◽  
Phenyl Rings ◽  
Independent Molecules ◽  
Dimeric Aggregates

In the title structure of the title compound, C23H19NO2, two conformationally similar molecules (AandB) comprise the asymmetric unit. The dihedral angle between phenyl rings bridged by the quinoline moiety are 76.25 (8)° in moleculeAand 70.39 (9)° in moleculeB. In the crystal, the independent molecules are connected by C—H...O hydrogen bonds and the resulting dimeric aggregates are linked by π–π [inter-centroid distance = 3.7370 (8) Å] and C—H...π interactions, forming a three-dimensional architecture.

scholarly journals Crystal structure of an HgIIcoordination polymer with an unsymmetrical dipyridyl ligand:catena-poly[[[dichloridomercury(II)]-μ-N-(pyridin-4-ylmethyl)pyridin-3-amine-κ2N:N′] chloroform hemisolvate]

2016 ◽  
Vol 72 (11) ◽  
pp. 1513-1516 ◽  
Author(s):  
Suk-Hee Moon ◽  
Donghyun Kang ◽  
Ki-Min Park
Keyword(s):  
Crystal Structure ◽  
Rotation Axis ◽  
Solvent Molecule ◽  
Three Dimensional ◽  
Supramolecular Network ◽  
Asymmetric Unit ◽  
Tetrahedral Geometry ◽  
Π Interactions ◽  
Distorted Tetrahedral Geometry ◽  
Solvent Molecules

The asymmetric unit of the title compound, {[HgLCl2]·0.5CHCl3}n(L=N-(pyridin-4-ylmethyl)pyridin-3-amine, C11H11N3), contains one HgIIion, one bridgingLligand, two chloride ligands and a chloroform solvent molecule with half-occupancy that is disordered about a crystallographic twofold rotation axis. Each HgIIion is coordinated by two pyridine N atoms from two symmetry-relatedLligands and two chloride anions in a highly distorted tetrahedral geometry with bond angles falling in the range 99.05 (17)–142.96 (7)°. EachLligand bridges two HgIIions, forming polymeric zigzag chains propagating in [010]. In the crystal, the chains are linked by intermolecular N/C—H...Cl hydrogen bonds together with weak C—H...π interactions, resulting in the formation of a three-dimensional supramolecular network, which is further stabilized by C—Cl...π interactions between the solvent chloroform molecules and the pyridine rings ofL[chloride-to-centroid distances = 3.442 (11) and 3.626 (13) Å]. In addition, weak Cl...Cl contacts [3.320 (5) Å] between the chloroform solvent molecules and the coordinating chloride anions are also observed.

scholarly journals S-Diethylamino-S-(3-methylbenzoylimino)-S,S-diphenylsulfonium tetrafluoroborate

IUCrData ◽  
2019 ◽  
Vol 4 (7) ◽  
Author(s):  
Md Chanmiya Sheikh ◽  
Toshiaki Yoshimura ◽  
Ryuta Miyatake ◽  
Soichiro Hanawa
Keyword(s):  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Sulfur Atom ◽  
Three Dimensional ◽  
Tetrahedral Geometry ◽  
Torsion Angles ◽  
Distorted Tetrahedral Geometry ◽  
Dimensional Network ◽  
Phenyl Rings

The title salt, C24H27N2OS+·BF4 −, was prepared by an alkylation at the amino N atom attached to the sulfur atom of the corresponding sulfodiimide. The configuration around the sulfur atom is a slightly distorted tetrahedral geometry with two S—N bonds and two S—C bonds. The lengths of the S—N(diethylamine) and S=N(m-methylbenzoylimine) bonds are 1.619 (2) and 1.551 (2) Å, respectively. The two N—S—N—C(ethyl) and the N—S—N—C(m-methylbenzoylimine) torsion angles are −85.43 (3), 58.94 (17) and 62.03 (16)°, respectively. The dihedral angle between the two phenyl rings is 84.03 (14)°. In the crystal, C—H...F hydrogen bonds link the cation and anion, forming a three-dimensional network.

scholarly journals A 1:2 co-crystal of 2,2′-thiodibenzoic acid and triphenylphosphane oxide: crystal structure, Hirshfeld surface analysis and computational study

2018 ◽  
Vol 74 (12) ◽  
pp. 1764-1771 ◽  
Author(s):  
Sang Loon Tan ◽  
Edward R. T. Tiekink
Keyword(s):  
Hydrogen Bonds ◽  
Conformational Changes ◽  
Disulfide Bonds ◽  
Computational Study ◽  
Three Dimensional ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Hirshfeld Surfaces ◽  
Oxide Crystal ◽  
Phenyl Rings

The asymmetric unit of the title co-crystal, 2,2′-thiodibenzoic acid–triphenylphosphane oxide (1/2), C14H10O4S·2C18H15OP, comprises two molecules of 2,2′-thiodibenzoic acid [TDBA; systematic name: 2-[(2-carboxyphenyl)sulfanyl]benzoic acid] and four molecules of triphenylphosphane oxide [TPPO; systematic name: (diphenylphosphoryl)benzene]. The two TDBA molecules are twisted about their disulfide bonds and exhibit dihedral angles of 74.40 (5) and 72.58 (5)° between the planes through the two SC6H4 residues. The carboxylic acid groups are tilted out of the planes of the rings to which they are attached forming a range of CO2/C6 dihedral angles of 19.87 (6)–60.43 (8)°. Minor conformational changes are exhibited in the TPPO molecules with the range of dihedral angles between phenyl rings being −2.1 (1) to −62.8 (1)°. In the molecular packing, each TDBA acid molecule bridges two TPPO molecules via hydroxy-O—H...O(oxide) hydrogen bonds to form two three-molecule aggregates. These are connected into a three-dimensional architecture by TPPO-C—H...O(oxide, carbonyl) and TDBA-C—H...(oxide, carbonyl) interactions. The importance of H...H, O...H/H...O and C...H/H...C contacts to the calculated Hirshfeld surfaces has been demonstrated. In terms of individual molecules, O...H/H...O contacts are more important for the TDBA (ca 28%) than for the TPPO molecules (ca 13%), as expected from the chemical composition of these species. Computational chemistry indicates the four independent hydroxy-O—H...O(oxide) hydrogen bonds in the crystal impart about the same energy (ca 52 kJ mol−1), with DTBA-phenyl-C—H...O(oxide) interactions being next most stabilizing (ca 40 kJ mol−1).

scholarly journals Crystal structure of bis[2-(1H-benzimidazol-2-yl)-4-bromophenolato-κ2N3,O]cobalt(II)

2014 ◽  
Vol 70 (11) ◽  
pp. m363-m364 ◽  
Author(s):  
Yan Fan ◽  
Zhi-Rong Qu
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Supramolecular Network ◽  
Asymmetric Unit ◽  
Aromatic Rings ◽  
Tetrahedral Geometry ◽  
Distorted Tetrahedral Geometry ◽  
The Mean ◽  
Independent Molecules

The asymmetric unit of the title CoIIcomplex, [Co(C13H8BrN2O)2], contains two independent molecules (AandB). In both molecules, the CoIIcation isN,O-chelated by two 2-(1H-benzimidazol-2-yl)-4-bromophenolate anions in a distorted tetrahedral geometry. In moleculeA, both chelating rings display an envelope conformation, with the flap Co atom lying 0.614 (6) and 0.483 (6) Å from the mean planes of the remaining atoms. In moleculeB, both chelating rings are approximately planar, the maximum deviations being 0.039 (4) and 0.076 (3) Å. In the crystal, molecules are linked by classical N—H...O hydrogen bonds and weak C—H...O and C—H...Br hydrogen bonds into a three-dimensional supramolecular network. Extensive π–π stacking is observed between nearly parallel aromatic rings of adjacent molecules with centroid–centroid distances in the range 3.407 (3)–3.850 (4) Å.

scholarly journals Dichlorido(2,2′-methylenedipyridine)zinc(II)

IUCrData ◽  
2019 ◽  
Vol 4 (1) ◽  
Author(s):  
Adam Siegfried ◽  
Brett McAbee ◽  
Vladimir Zotov ◽  
Colin McMillen ◽  
Timothy Hanks
Keyword(s):  
Hydrogen Bonds ◽  
Single Molecule ◽  
Crystal Packing ◽  
Bidentate Ligand ◽  
Title Complex ◽  
Zinc Atom ◽  
Asymmetric Unit ◽  
Tetrahedral Geometry ◽  
Π Interactions ◽  
Distorted Tetrahedral Geometry

The title complex, [ZnCl2(C11H10N2)], crystallizes in the P21/c space group with di-2-pyridylmethane acting as a bidentate ligand coordinating the zinc atom in a distorted tetrahedral geometry. The asymmetric unit consists of a single molecule of the title complex. The title complex folds with an angle of 53.82 (5)° between the planes of the two pyridine rings. The crystal packing is stabilized by hydrogen bonds and π–π interactions involving both pyridine rings.

Bis[4-fluoro-N-(quinolin-8-yl)benzenesulfonamidato-κ2 N,N′]zinc(II) hemihydrate

2006 ◽  
Vol 62 (7) ◽  
pp. m1719-m1721 ◽  
Author(s):  
Luiz Everson da Silva ◽  
Antonio Carlos Joussef ◽  
Sabine Foro ◽  
Boris Schmidt
Keyword(s):  
Hydrogen Bonds ◽  
Water Molecule ◽  
Title Compound ◽  
Three Dimensional ◽  
Tetrahedral Geometry ◽  
Special Position ◽  
Twofold Axis ◽  
Distorted Tetrahedral Geometry ◽  
Dimensional Network

In the title compound, [Zn(C15H10FN2O2 S)2]·0.5H2O, the Zn atom has a distorted tetrahedral geometry, formed by the N atoms of the quinoline and the sulfonamide groups. The water molecule occupies a special position on a twofold axis. Intermolecular C—H...O hydrogen bonds to the sulfonyl O atoms link the molecules into a three-dimensional network.

scholarly journals Crystal structure of (E)-N-{2-[2-(4-methylbenzylidene)hydrazin-1-yl]-2-oxoethyl}-p-toluenesulfonamide

2015 ◽  
Vol 71 (6) ◽  
pp. 730-733 ◽  
Author(s):  
H. Purandara ◽  
Sabine Foro ◽  
B. Thimme Gowda
Keyword(s):  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Acid Moiety ◽  
Torsion Angles ◽  
Centroid Distance ◽  
Benzene Rings ◽  
Amino Acid Moiety ◽  
Phenyl Rings

The title acylhydrazone derivative, C17H19N3O3S, containing an amino acid moiety and electron-donating substituents attached to both the phenyl rings, crystallized with two independent molecules (AandB) in the asymmetric unit. The molecules are bent at the S atom, with C—SO2—NH—CH2torsion angles of −67.3 (2) and 67.7 (3)° in moleculesAandB, respectively. Further, the dihedral angles between the sulfonylglycine segments and thep-toluenesulfonyl rings are 76.1 (1) and 85.8 (1)° in moleculesAandB, respectively. The central hydrazone segments and the toluene rings attached to them are almost co-planar with their mean planes being inclined to one another by 5.2 (2) (moleculeA) and 2.9 (2)° (moleculeB). The dihedral angles between the benzene rings are 86.83 (12) (moleculeA) and 74.00 (14)° (moleculeB). In the crystal, theAmolecules are linked by a pair of N—H...O hydrogen bonds, forming inversion dimers with anR22(8) ring motif. The dimers are linkedviathree N—H...O hydrogen bonds involving theBmolecules, forming chains along [100] and enclosingR22(12) andR44(16) ring motifs. The chains are linkedviaC—H...O hydrogen bonds and a C—H...π interaction, forming sheets parallel to (010). There is a further C—H...π interaction and a slipped parallel π–π interaction [inter-centroid distance = 3.8773 (16) Å] between the sheets, leading to the formation of a three-dimensional framework.

scholarly journals 4,4′-Bipyridine–terephthalic acid (1/1)

2012 ◽  
Vol 68 (6) ◽  
pp. o1711-o1711 ◽  
Author(s):  
Vandavasi Koteswara Rao ◽  
Matthias Zeller ◽  
Sherri R. Lovelace-Cameron
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Terephthalic Acid ◽  
Three Dimensional ◽  
Asymmetric Unit ◽  
Π Interactions ◽  
Compound C ◽  
Supramolecular Layer

The asymmetric unit of the title compound, C10H8N2·C8H6O4, consists of one half-molecule of each moiety, 4,4′-bipyridine (bpy) and terephthalic acid (bdc), both being located on crystallographic inversion centers. They are linked together via strong intermolecular O—H...N hydrogen bonds, forming infinite chains propagating along [1-21]. The chains are further connected through C—H...O interactions giving sheets in (012). The sheets are linked via π–π interactions between the bpy rings and the bdc–bpy rings [centroid–centroid distances = 3.690 (2) and 3.869 (2) Å], resulting in the formation of a three-dimensional supramolecular layer-like structure.

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