Information card for entry 2241766

Structure parameters

• Chemical name: [μ~2~-<i>trans</i>-1,2-Bis(pyridin-4-yl)ethene-κ^2^<i>N</i>:<i>N</i>']bis{[1,2-bis(pyridin-4-yl)ethene-κ<i>N</i>]bis[<i>N</i>-(2-hydroxyethyl)-<i>N</i>-<i>N</i>-isopropyldithiocarbamato-κ^2^<i>S</i>,<i>S</i>']cadmium} acetonitrile tetrasolvate:
• Formula: C68 H90 Cd2 N14 O4 S8
• Calculated formula: C68 H90 Cd2 N14 O4 S8
• SMILES: C1(=[S][Cd]2([n]3ccc(cc3)/C=C/c3cc[n]([Cd]45([n]6ccc(cc6)/C=C/c6ccncc6)([S]=C(N(CCO)C(C)C)S4)[S]=C(N(CCO)C(C)C)S5)cc3)(S1)([S]=C(N(CCO)C(C)C)S2)[n]1ccc(cc1)/C=C/c1ccncc1)N(CCO)C(C)C.N#CC.N#CC.N#CC.N#CC
• Title of publication: [μ~2~-<i>trans</i>-1,2-Bis(pyridin-4-yl)ethene-κ^2^<i>N</i>:<i>N</i>']bis{[1,2-bis(pyridin-4-yl)ethene-κ<i>N</i>]bis[<i>N</i>-(2-hydroxyethyl)-<i>N</i>-isopropyldithiocarbamato-κ^2^<i>S</i>,<i>S</i>']cadmium} acetonitrile tetrasolvate: crystal structure and Hirshfeld surface analysis
• Authors of publication: Jotani, Mukesh M.; Poplaukhin, Pavel; Arman, Hadi D.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 8
• Pages of publication: 1085 - 1092
• a: 16.884 ± 0.002 Å
• b: 14.4021 ± 0.0015 Å
• c: 17.327 ± 0.002 Å
• α: 90°
• β: 109.112 ± 0.003°
• γ: 90°
• Cell volume: 3981.1 ± 0.8 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0497
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes