scholarly journals Di-n-butylbis[N-(2-methoxyethyl)-N-methyldithiocarbamato-κ2S,S′]tin(IV): crystal structure and Hirshfeld surface analysis

2017 ◽  
Vol 73 (2) ◽  
pp. 260-265 ◽  
Author(s):  
Rapidah Mohamad ◽  
Normah Awang ◽  
Nurul F. Kamaludin ◽  
Mukesh M. Jotani ◽  
Edward R. T. Tiekink
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Title Compound ◽  
Mirror Symmetry ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Mirror Plane ◽  
Asymmetric Mode ◽  
Dithiocarbamate Ligand ◽  
Supramolecular Chains

The complete molecule of the title compound, [Sn(C4H9)2(C5H10NOS2)2], is generated by a crystallographic mirror plane, with the SnIVatom and the two inner methylene C atoms of the butyl ligands lying on the mirror plane; statistical disorder is noted in the two terminal ethyl groups, which deviate from mirror symmetry. The dithiocarbamate ligand coordinates to the metal atom in an asymmetric mode with the resulting C2S4donor set defining a skew trapezoidal bipyramidal geometry; then-butyl groups are disposed to lie over the longer Sn—S bonds. Supramolecular chains aligned along thea-axis direction and sustained by methylene-C—H...S(weakly coordinating) interactions feature in the molecular packing. A Hirshfeld surface analysis reveals the dominance of H...H contacts in the crystal.

scholarly journals fac-Acetonitriletricarbonyl(dimethylcarbamodithioato-κ2S,S′)rhenium(I): crystal structure and Hirshfeld surface analysis

2017 ◽  
Vol 73 (2) ◽  
pp. 213-218
Author(s):  
Sang Loon Tan ◽  
See Mun Lee ◽  
Peter J. Heard ◽  
Nathan R. Halcovitch ◽  
Edward R. T. Tiekink
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Title Compound ◽  
Supramolecular Assembly ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Carbonyl Ligands ◽  
Dithiocarbamate Ligand ◽  
Supramolecular Chains

The title compound, [Re(C3H6NS2)(C2H3N)(CO)3], features an octahedrally coordinated ReIatom within a C3NS2donor set defined by three carbonyl ligands in afacialarrangement, an acetonitrile N atom and two S atoms derived from a symmetrically coordinating dithiocarbamate ligand. In the crystal, dithiocarbamate-methyl-H...O(carbonyl) interactions lead to supramolecular chains along [36-1]; both dithiocarbamate S atoms participate in intramolecular methyl-H...S interactions. Further but weaker acetonitrile-C—H...O(carbonyl) interactions assemble molecules in theabplane. The nature of the supramolecular assembly was also probed by a Hirshfeld surface analysis. Despite their weak nature, the C—H...O contacts are predominant on the Hirshfeld surface and, indeed, on those of related [Re(CO)3(C3H6NS2)L] structures.

2,4-Diamino-6-phenyl-1,3,5-triazin-1-ium nitrate: intriguing crystal structure with high Z′/Z′′ and hydrogen bond numbers and Hirshfeld surface analysis of intermolecular interactions

CrystEngComm ◽  
2021 ◽  
Author(s):  
Nicoleta Caimac ◽  
Elena Melnic ◽  
Diana Chisca ◽  
Marina S. Fonari
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Surface Analysis ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Ionic Species ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Asymmetric Unit ◽  
Space Group

The title compound crystallises in the triclinic centrosymmetric space group P1̄ with an intriguing high number of crystallographically unique binary salt-like adducts (Z′ = 8) and a total number of ionic species (Z′′ = 16) in the asymmetric unit.

scholarly journals Synthesis, crystal structure and Hirshfeld surface analysis of 1-ferrocenylundecane-1,11-diol

2022 ◽  
Vol 78 (2) ◽  
Author(s):  
C. John McAdam ◽  
Jim Simpson
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Title Compound ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Axis Direction ◽  
Alkane Chain

The racemic title compound, [Fe(C5H5)(C16H27O2)], comprises an α,ω-diol-substituted undecyl chain with a ferrocenyl substituent at at one terminus. The alkane chain is inclined to the substituted ring of the ferrocene grouping by 84.22 (13)°. The ferrocene rings are almost eclipsed and parallel. The crystal structure features O—H...O and C—H...O hydrogen bonds and C—H...π contacts that stack the molecules along the c-axis direction. A Hirshfeld surface analysis reveals that H...H interactions (83.2%) dominate the surface contacts.

scholarly journals Crystal structure and Hirshfeld surface analysis of 1-(4-chlorophenyl)-2-{[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}ethanone

2017 ◽  
Vol 73 (4) ◽  
pp. 524-527
Author(s):  
Rajesh Kumar ◽  
Shafqat Hussain ◽  
Khalid M. Khan ◽  
Shahnaz Perveen ◽  
Sammer Yousuf
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Surface Analysis ◽  
Title Compound ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Dihedral Angles ◽  
Compound C ◽  
Benzene Rings

In the title compound, C16H10Cl2N2O2S, the dihedral angles formed by the chloro-substituted benzene rings with the central oxadiazole ring are 6.54 (9) and 6.94 (8)°. In the crystal, C—H...N hydrogen bonding links the molecules into undulating ribbons running parallel to thebaxis. Hirshfeld surface analysis indicates that the most important contributions for the crystal packing are the H...C (18%), H...H (17%), H...Cl (16.6%), H...O (10.4%), H...N (8.9%) and H...S (5.9%) interactions.

scholarly journals A cinnamaldehyde Schiff base ofS-(4-methylbenzyl) dithiocarbazate: crystal structure, Hirshfeld surface analysis and computational study

2017 ◽  
Vol 73 (4) ◽  
pp. 543-549 ◽  
Author(s):  
Enis Nadia Md Yusof ◽  
Mohamed I. M. Tahir ◽  
Thahira B. S. A. Ravoof ◽  
Sang Loon Tan ◽  
Edward R. T. Tiekink
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Mirror Symmetry ◽  
Computational Study ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Hydrogen Atoms ◽  
Benzyl Substituent

The title dithiocarbazate ester (I), C18H18N2S2[systematic name: (E)-4-methylbenzyl 2-[(E)-3-phenylallylidene]hydrazinecarbodithioate, comprises an almost planar central CN2S2residue [r.m.s. deviation = 0.0131 Å]. The methylene(tolyl-4) group forms a dihedral angle of 72.25 (4)° with the best plane through the remaining non-hydrogen atoms [r.m.s. deviation = 0.0586 Å] so the molecule approximates mirror symmetry with the 4-tolyl group bisected by the plane. The configuration about both double bonds in the N—N=C—C=C chain isE; the chain has an alltransconformation. In the crystal, eight-membered centrosymmetric thioamide synthons, {...HNCS}2, are formedviaN—H...S(thione) hydrogen bonds. Connections between the dimersviaC—H...π interactions lead to a three-dimensional architecture. A Hirshfeld surface analysis shows that (I) possesses an interaction profile similar to that of a closely related analogue with anS-bound benzyl substituent, (II). Computational chemistry indicates the dimeric species of (II) connectedviaN—H...S hydrogen bonds is about 0.94 kcal mol−1more stable than that in (I).

scholarly journals Crystal structure and Hirshfeld surface analysis of (E)-1-[2,2-dichloro-1-(4-nitrophenyl)ethenyl]-2-(4-fluorophenyl)diazene

2019 ◽  
Vol 75 (2) ◽  
pp. 237-241 ◽  
Author(s):  
Zeliha Atioğlu ◽  
Mehmet Akkurt ◽  
Namiq Q. Shikhaliyev ◽  
Gulnar T. Suleymanova ◽  
Khanim N. Bagirova ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Surface Analysis ◽  
Title Compound ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Ring Form ◽  
Compound C

In the title compound, C14H8Cl2FN3O2, the 4-fluorophenyl ring and the nitro-substituted benzene ring form a dihedral angle of 63.29 (8)°. In the crystal, molecules are linked by C—H...O hydrogen bonds into chains running parallel to the c axis. The crystal packing is further stabilized by C—Cl...π, C—F...π and N—O...π interactions. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions to the crystal packing are from H...O/O...H (15.5%), H...H (15.3%), Cl...H/H...Cl (13.8%), C...H/H...C (9.5%) and F...H/H...F (8.2%) interactions.

scholarly journals Crystal structure and Hirshfeld surface analysis of tris(2,2′-bipyridine)nickel(II) bis(1,1,3,3-tetracyano-2-ethoxypropenide) dihydrate

2019 ◽  
Vol 75 (6) ◽  
pp. 867-871
Author(s):  
Ignacio Chi-Duran ◽  
Zouaoui Setifi ◽  
Fatima Setifi ◽  
Christian Jelsch ◽  
Bernd Morgenstern ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Title Compound ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Racemic Mixture ◽  
Water Molecules ◽  
Monoclinic Space Group ◽  
Two Dimensional

The title compound, [Ni(C10H8N2)3](C9H5N4O)2·2H2O, crystallizes as a racemic mixture in the monoclinic space group C2/c. In the crystal, the 1,1,3,3-tetracyano-2-ethoxypropenide anions and the water molecules are linked by O—H...N hydrogen bonds, forming chains running along the [010] direction. The bpy ligands of the cation are linked to the chain via C—H...π(cation) interactions involving the CH3 group. The intermolecular interactions were investigated by Hirshfeld surface analysis and two-dimensional fingerprint plots.

scholarly journals (3aS,4R,5R,6S,7aR)-4,5-Dibromo-2-[4-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-3a,6-epoxy-1H-isoindol-1-one: crystal structure and Hirshfeld surface analysis

2021 ◽  
Vol 77 (5) ◽  
pp. 466-472
Author(s):  
Dmitriy F. Mertsalov ◽  
Kseniia A. Alekseeva ◽  
Magrycheva S. Daria ◽  
Maxim E. Cheshigin ◽  
Sevim Türktekin Çelikesir ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Title Compound ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Asymmetric Unit ◽  
Compound C ◽  
Independent Molecules ◽  
Molecular Layers

The asymmetric unit of the title compound, C15H12Br2F3NO2, consists of two crystallographically independent molecules. In both molecules, the pyrrolidine and tetrahydrofuran rings adopt an envelope conformation. In the crystal, molecule pairs generate centrosymmetric rings with R 2 2(8) motifs linked by C—H...O hydrogen bonds. These pairs of molecules form a tetrameric supramolecular motif, leading to molecular layers parallel to the (100) plane by C—H...π and C—Br...π interactions. Interlayer van der Waals and interhalogen interactions stabilize molecular packing. The F atoms of the CF3 groups of both molecules are disordered over two sets of sites with refined site occupancies of 0.60 (3)/0.40 (3) and 0.640 (15)/0.360 (15). The most important contributions to the surface contacts of both molecules are from H...H (23.8 and 22.4%), Br...H/H...Br (18.3 and 12.3%), O...H/H...O (14.3 and 9.7%) and F...H/H...F (10.4 and 19.1%) interactions, as concluded from a Hirshfeld surface analysis.

scholarly journals Crystal structure and Hirshfeld surface analysis of N,N′-[ethane-1,2-diylbis(oxy)]bis(4-methylbenzenesulfonamide)

2019 ◽  
Vol 75 (1) ◽  
pp. 81-85
Author(s):  
Seher Meral ◽  
Sevgi Kansiz ◽  
Necmi Dege ◽  
Aysen Alaman Agar ◽  
Galyna G. Tsapyuk
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Crystal Packing ◽  
Rotation Axis ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Two Dimensional ◽  
Compound C ◽  
Supramolecular Chains

In the molecule of the title compound, C16H20N2O6S2, the mid-point of the C—C bond of the central ethane moiety is located on a twofold rotation axis. In the crystal, molecules are linked by N—H...O hydrogen bonds into supramolecular chains propagating along the [101] direction. Hirshfeld surface analysis and two-dimensional fingerprint plots indicate that the most important contributions to the crystal packing are from H...H (43.1%), O...H/H...O (40.9%), C...H/H...C (8.8%) and C...C (5.5%) interactions.

scholarly journals Crystal structure and Hirshfeld surface analysis of 2-oxo-13-epi-manoyl oxide isolated from Sideritis perfoliata

2018 ◽  
Vol 74 (5) ◽  
pp. 713-717
Author(s):  
Ísmail Çelik ◽  
Zeliha Atioğlu ◽  
Huseyin Aksit ◽  
Ibrahim Demirtas ◽  
Ramazan Erenler ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Van Der Waals ◽  
Hirshfeld Surface ◽  
The Other ◽  
Van Der Waals Interactions ◽  
Hirshfeld Surface Analysis ◽  
Screw Axis ◽  
Compound C ◽  
Supramolecular Chains

The title compound, C20H32O2 (systematic name: 3-ethenyl-3,4a,7,7,10a-pentamethyldodecahydro-9H-benzo[f]chromen-9-one), was isolated from Sideritis perfoliata. In the crystal, molecules pack in helical supramolecular chains along the 21 screw axis running parallel to the a axis, bound by C—H...O hydrogen bonds. These chains are efficiently interlocked in the other two unit-cell directions via van der Waals interactions. Hirshfeld surface analysis shows that van der Waals interactions constitute the major contribution to the intermolecular interactions, with H...H contacts accounting for 86.0% of the surface.

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