Information card for entry 2240383

Structure parameters

• Chemical name: Bis[<i>S</i>-hexyl 3-(4-methylbenzylidene)dithiocarbazato-κ^2^<i>N</i>^3^,<i>S</i>]nickel(II)
• Formula: C30 H42 N4 Ni S4
• Calculated formula: C30 H42 N4 Ni S4
• SMILES: [Ni]12([N](=Cc3ccc(C)cc3)N=C(S1)SCCCCCC)[N](=Cc1ccc(C)cc1)N=C(S2)SCCCCCC
• Title of publication: Crystal structure of bis[<i>S</i>-hexyl 3-(4-methylbenzylidene)dithiocarbazato-κ^2^<i>N</i>^3^,<i>S</i>]nickel(II)
• Authors of publication: Howlader, M. B. H.; Begum, M. S.; Sheikh, M. C.; Miyatake, R.; Zangrando, E.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 2
• Pages of publication: m26 - m27
• a: 4.6738 ± 0.0003 Å
• b: 10.5132 ± 0.0005 Å
• c: 16.4789 ± 0.0008 Å
• α: 86.522 ± 0.003°
• β: 84.85 ± 0.003°
• γ: 79.057 ± 0.003°
• Cell volume: 791 ± 0.07 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0898
• Residual factor for significantly intense reflections: 0.0708
• Weighted residual factors for significantly intense reflections: 0.2006
• Weighted residual factors for all reflections included in the refinement: 0.2181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes