scholarly journals (E)-{[(Butylsulfanyl)methanethioyl]amino}(4-methoxybenzylidene)amine: crystal structure and Hirshfeld surface analysis

2020 ◽  
Vol 76 (2) ◽  
pp. 208-213 ◽  
Author(s):  
Aqilah Fasihah Rusli ◽  
Huey Chong Kwong ◽  
Karen A. Crouse ◽  
Mukesh M. Jotani ◽  
Edward R. T. Tiekink
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Two Dimensional ◽  
Prominent Feature ◽  
Torsion Angles ◽  
Hirshfeld Surfaces ◽  
Butyl Group ◽  
Close Contacts

The title hydrazine carbodithioate, C13H18N2OS2, is constructed about a central and almost planar C2N2S2 chromophore (r.m.s. deviation = 0.0263 Å); the terminal methoxybenzene group is close to coplanar with this plane [dihedral angle = 3.92 (11)°]. The n-butyl group has an extended all-trans conformation [torsion angles S—Cm—Cm—Cm = −173.2 (3)° and Cm—Cm—Cm—Cme = 180.0 (4)°; m = methylene and me = methyl]. The most prominent feature of the molecular packing is the formation of centrosymmetric eight-membered {...HNCS}2 synthons, as a result of thioamide-N—H...S(thioamide) hydrogen bonds; these are linked via methoxy-C–H...π(methoxybenzene) interactions to form a linear supramolecular chain propagating along the a-axis direction. An analysis of the calculated Hirshfeld surfaces and two-dimensional fingerprint plots point to the significance of H...H (58.4%), S...H/H...S (17.1%), C...H/H...C (8.2%) and O...H/H...O (4.9%) contacts in the packing. The energies of the most significant interactions, i.e. the N—H...S and C—H...π interactions have their most significant contributions from electrostatic and dispersive components, respectively. The energies of two other identified close contacts at close to van der Waals distances, i.e. a thione–sulfur and methoxybenzene–hydrogen contact (occurring within the chains along the a axis) and between methylene-H atoms (occurring between chains to consolidate the three-dimensional architecture), are largely dispersive in nature.

scholarly journals 2-({[(Pyridin-1-ium-2-ylmethyl)carbamoyl]formamido}methyl)pyridin-1-ium bis(3,5-dicarboxybenzoate): crystal structure and Hirshfeld surface analysis

2016 ◽  
Vol 72 (2) ◽  
pp. 241-248 ◽  
Author(s):  
Mukesh M. Jotani ◽  
Sabrina Syed ◽  
Siti Nadiah Abdul Halim ◽  
Edward R. T. Tiekink
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Torsion Angle ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Carbonyl Groups ◽  
Amide Hydrogen ◽  
Asymmetric Unit ◽  
Torsion Angles ◽  
First Approximation

The asymmetric unit of the title salt, C14H16N4O22+·2C9H5O6−, comprises half a dication, being located about a centre of inversion, and one anion, in a general position. The central C4N2O2group of atoms in the dication are almost planar (r.m.s. deviation = 0.009 Å), and the carbonyl groups lie in anantidisposition to enable the formation of intramolecular amide-N—H...O(carbonyl) hydrogen bonds. To a first approximation, the pyridinium and amide N atoms lie to the same side of the molecule [Npy—C—C—Namidetorsion angle = 34.8 (2)°], and theantipyridinium rings are approximately perpendicular to the central part of the molecule [dihedral angle = 68.21 (8)°]. In the anion, one carboxylate group is almost coplanar with the ring to which it is connected [Cben—Cben—Cq—O torsion angle = 2.0 (3)°], whereas the other carboxylate and carboxylic acid groups are twisted out of the plane [torsion angles = 16.4 (3) and 15.3 (3)°, respectively]. In the crystal, anions assemble into layers parallel to (10-4)viahydroxy-O—H...O(carbonyl) and charge-assisted hydroxy-O—H...O(carboxylate) hydrogen bonds. The dications are linked into supramolecular tapes by amide-N—H...O(amide) hydrogen bonds, and thread through the voids in the anionic layers, being connected by charge-assisted pyridinium-N—O(carboxylate) hydrogen bonds, so that a three-dimensional architecture ensues. An analysis of the Hirshfeld surface points to the importance of O—H...O hydrogen bonding in the crystal structure.

scholarly journals Synthesis, crystal structure and Hirshfeld surface of bis(2-aminopyridinium) hexachloridostannate(IV)

2020 ◽  
Vol 76 (8) ◽  
pp. 1279-1283
Author(s):  
Rochdi Ghallab ◽  
Mehdi Boutebdja ◽  
George Dénès ◽  
Hocine Merazig
Keyword(s):  
Crystal Structure ◽  
Raman Spectrum ◽  
Hydrogen Bonds ◽  
Thermal Behaviour ◽  
Title Compound ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Hirshfeld Surfaces ◽  
Dimensional Network ◽  
Molecular Salt

In the title molecular salt, (C5H7N2)2[SnCl6], the cation is protonated at the pyridine N atom and the complete dianion is generated by a crystallographic centre of symmetry. In the crystal, N—H...Cl hydrogen bonds link the components into a three-dimensional network built up from the stacking of alternate cationic and anionic layers. The nature of the intermolecular interactions has been analysed in terms of the Hirshfeld surfaces of the cations and the anions. The thermal behaviour and the Raman spectrum of the title compound are reported.

scholarly journals m-Xylylenediaminium sulfate: crystal structure and Hirshfeld surface analysis

2016 ◽  
Vol 72 (6) ◽  
pp. 776-779
Author(s):  
Afef Guesmi ◽  
Sofian Gatfaoui ◽  
Thierry Roisnel ◽  
Houda Marouani
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Two Dimensional ◽  
Dimensional Network ◽  
Sulfate Crystal

The crystal structure of the title salt {systematic name: [1,3-phenylenebis(methylene)]bis(azanium) sulfate}, C8H14N22+·SO42−, consists of infinite (100) sheets of alternating organic and inorganic entities Them-xylylenediaminium cations are linked to the sulfate anions by N—H...O and asymmetric bifurcated N—H...(O,O) hydrogen bonds, generating a three-dimensional network. A weak C—H...O interaction also occurs. The Hirshfeld surface analysis and the two-dimensional fingerprint maps indicate that the packing is dominated by H...O/O...H and H...H contacts.

scholarly journals Crystal structure and Hirshfeld surface analysis of 2-(1H-indol-3-yl)ethanaminium acetate hemihydrate

2019 ◽  
Vol 75 (4) ◽  
pp. 451-455 ◽  
Author(s):  
Balakrishnan Rajeswari ◽  
Radhakrishnan Santhi ◽  
Palaniyappan Sivajeyanthi ◽  
Kasthuri Balasubramani
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Water Molecules ◽  
Asymmetric Unit ◽  
Torsion Angles ◽  
Hirshfeld Surfaces ◽  
Molecular Salt ◽  
Hirshfeld Surfaces Analysis

The title molecular salt, C10H13N2 +·C2H3O2 −·0.5H2O, crystallized with four 2-(1H-indol-3-yl)ethanaminium cations (A, B, C and D) and four acetate anions in the asymmetric unit, together with two water molecules of crystallization. Each cation is linked to an anion by a C—H...π interaction. The alkylaminium side chains have folded conformations, with N—C—C—C torsion angles of −58.5 (3), 59.5 (3), −64.6 (3) and −56.0 (3)° for cations A, B, C and D, respectively. In the crystal, the cations and anions are liked by N—H...O and C—H...O hydrogen bonds, forming chains propagating along the b-axis direction. The chains are linked by the water molecules via Owater—H...O and N—H...Owater hydrogen bonds, forming layers lying parallel to the bc plane. The overall intermolecular interactions were investigated using Hirshfeld surfaces analysis.

scholarly journals Crystal structure and Hirshfeld surface analysis of (Z)-3-methyl-4-(thiophen-2-ylmethylidene)isoxazol-5(4H)-one

2021 ◽  
Vol 77 (4) ◽  
pp. 378-382
Author(s):  
Rima Laroum ◽  
Assia Benouatas ◽  
Noudjoud Hamdouni ◽  
Wissame Zemamouche ◽  
Ali Boudjada ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Asymmetric Unit ◽  
Compound C ◽  
Hirshfeld Surfaces ◽  
Independent Molecules

The title compound, C9H7NO2S crystallizes with two independent molecules (A and B) in the asymmetric unit with Z = 8. Both molecules are almost planar with a dihedral angle between the isoxazole and thiophen rings of 3.67 (2)° in molecule A and 10.00 (1) ° in molecule B. The packing of molecules A and B is of an ABAB... type along the b-axis direction, the configuration about the C=C bond is Z. In the crystal, the presence of C—H...O, C—H... N and π–π interactions [centroid–centroid distances of 3.701 (2) and 3.766 (2) Å] link the molecules into a three-dimensional architecture. An analysis of Hirshfeld surfaces shows the importance of C—H...O and C—H...N hydrogen bonds in the packing mechanism of the crystalline structure.

scholarly journals Crystal structure and Hirshfeld surface analysis of (Z)-4-(4-hydroxybenzylidene)-3-methylisoxazol-5(4H)-one

2018 ◽  
Vol 74 (7) ◽  
pp. 926-930
Author(s):  
Wissem Zemamouche ◽  
Rima Laroun ◽  
Noudjoud Hamdouni ◽  
Ouarda Brihi ◽  
Ali Boudjada ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Title Compound ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Π Interactions ◽  
Compound C ◽  
Hirshfeld Surfaces

The title compound, C11H9NO3, contains an isoxazole and a hydroxybenzylidene ring, which are inclined to each another by 3.18 (8)°. There is an intramolecular C—H...O contact forming an S(7) ring. In the crystal, molecules stack head-to-tail in columns along the b-axis direction, linked by offset π–π interactions [intercentroid distances of 3.676 (1) and 3.723 (1) Å]. The columns are linked by O—H...O and O—H...N hydrogen bonds, forming layers parallel to the ab plane. The layers are linked by C—H...O hydrogen bonds, forming a supramolecular three-dimensional framework. An analysis of the Hirshfeld surfaces points to the importance of the O—H...O and O—H...N hydrogen bonding in the packing mechanism of the crystal structure.

scholarly journals Crystal structure and Hirshfeld surface analysis of bis[hydrazinium(1+)] hexafluoridosilicate: (N2H5)2SiF6

2019 ◽  
Vol 75 (10) ◽  
pp. 1507-1510
Author(s):  
Ali Ouasri ◽  
Fatima Lambarki ◽  
Ali Rhandour ◽  
Mohamed Saadi ◽  
Lahcen El Ammari
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Silicon Atom ◽  
Title Compound ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Two Dimensional ◽  
Dimensional Network ◽  
Molecular Salt

In the title inorganic molecular salt, (N2H5)2SiF6, the silicon atom at the centre of the slightly distorted SiF6 octahedron [range of Si—F distances = 1.6777 (4)–1.7101 (4) Å] lies on a crystallographic inversion centre. In the crystal, the ions are connected by N—H...N and N—H...F hydrogen bonds; the former link the cations into [010] chains and the latter (some of which are bifurcated or trifurcated) link the ions into a three-dimensional network. The two-dimensional fingerprint plots show that F...H/H...F interactions dominate the Hirshfeld surface (75.5%) followed by H...H (13.6%) and N...H/H...N (8.4%) whereas F...F (1.9%) and F...N/N...F (0.6%) have negligible percentages. The title compound is isostructural with its germanium-containing analogue.

scholarly journals Crystal structure and Hirshfeld surface analysis of 2-[(1,3-benzoxazol-2-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide

2019 ◽  
Vol 75 (10) ◽  
pp. 1531-1535
Author(s):  
Abdullah Aydin ◽  
Sevim Turktekin Celikesir ◽  
Mehmet Akkurt ◽  
Merve Saylam ◽  
Varol Pabuccuoglu
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Ring System ◽  
Hirshfeld Surface ◽  
Stacking Interactions ◽  
Two Dimensional ◽  
Compound C ◽  
Dimensional Network

In the title compound, C16H14N2O3S, the 1,3-benzoxazole ring system is essentially planar (r.m.s deviation = 0.004 Å) and makes a dihedral angle of 66.16 (17)° with the benzene ring of the methoxyphenyl group. Two intramolecular N—H...O and N—H...N hydrogen bonds occur, forming S(5) and S(7) ring motifs, respectively. In the crystal, pairs of C—H...O hydrogen bonds link the molecules into inversion dimers with R 2 2(14) ring motifs, stacked along the b-axis direction. The inversion dimers are linked by C—H...π and π–π-stacking interactions [centroid-to-centroid distances = 3.631 (2) and 3.631 (2) Å], forming a three-dimensional network. Two-dimensional fingerprint plots associated with the Hirshfeld surface show that the largest contributions to the crystal packing come from H...H (39.3%), C...H/H...C (18.0%), O...H/H...O (15.6) and S...H/H...S (10.2%) interactions.

scholarly journals Synthesis, crystal structure and Hirshfeld surface analysis of tetraaquabis(isonicotinamide-κN 1)cobalt(II) fumarate

2018 ◽  
Vol 74 (2) ◽  
pp. 217-220 ◽  
Author(s):  
Sevgi Kansiz ◽  
Zainab M Almarhoon ◽  
Necmi Dege
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Fumaric Acid ◽  
Complex Cation ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Octahedral Geometry ◽  
Water Molecules ◽  
Basic Solution ◽  
Two Dimensional

The reaction of cobalt(II) with fumaric acid (H2fum) and isonicotinamide in a basic solution produces the title salt, [Co(C6H6N2O)2(H2O)4](C4H2O4). In the complex cation, the CoII atom, located on an inversion centre, is coordinated by two isonicotinamide and four water molecules in a distorted N2O4 octahedral geometry. The fumarate anion is located on another inversion centre and is linked to neighbouring complex cations via O—H...O and N—H...O hydrogen bonds and weak C—H...O hydrogen bonds. In the crystal, the complex cations are further linked by O—H...O, N—H...O and weak C—H...O hydrogen bonds, forming a three-dimensional supramolecular architectecture. Hirshfeld surface analyses (d norm surfaces and two-dimensional fingerprint plots) for the title compound are presented and discussed.

scholarly journals Crystal structure and Hirshfeld surface analysis of (succinato-κO)[N,N,N′,N′-tetrakis(2-hydroxyethyl)ethylenediamine-κ5 O,N,N′,O′,O′′]nickel(II) tetrahydrate

2018 ◽  
Vol 74 (12) ◽  
pp. 1700-1704 ◽  
Author(s):  
Sevgi Kansiz ◽  
Necmi Dege ◽  
Yildiray Topcu ◽  
Yusuf Atalay ◽  
Snizhana V. Gaidai
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Supramolecular Architecture ◽  
Two Dimensional

In the title compound, [Ni(C10H24N2O4)(C4H4O4)]·4H2O, the NiII cation is octahedrally coordinated by one O atom of the succinate anion and three O atoms and two N atoms from an N,N,N′,N′-tetrakis(2-hydroxyethyl)ethylenediamine molecule. In the crystal, molecules are linked by O—H...O and C—H...O hydrogen bonds, forming a three-dimensional supramolecular architecture. Hirshfeld surface analyses and two-dimensional fingerprint plots were used to analyse the intermolecular interactions present in the crystal, indicating that the most important contributions for the crystal packing are from H...H (63.3%) and H...O/O...H (34.5%) interactions.

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