Information card for entry 2223079

Structure parameters

• Chemical name: Bis(2-cyclohexyliminomethyl-4,6-disulfanylphenolato)nickel(II) acetonitrile solvate
• Formula: C28 H35 N3 Ni O2 S4
• Calculated formula: C28 H35 N3 Ni O2 S4
• SMILES: [Ni]12(Oc3c(C=[N]1C1CCCCC1)cc(S)cc3S)[N](=Cc1c(O2)c(S)cc(S)c1)C1CCCCC1.C(#N)C
• Title of publication: Bis(2-cyclohexyliminomethyl-4,6-disulfanylphenolato)nickel(II) acetonitrile solvate
• Authors of publication: Wang, Qiang; Hou, Jian; Huang, Peng; Zeng, Qing-Fu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 9
• Pages of publication: m1113
• a: 9.483 ± 0.002 Å
• b: 15.879 ± 0.004 Å
• c: 20.335 ± 0.004 Å
• α: 90°
• β: 94.1 ± 0.01°
• γ: 90°
• Cell volume: 3054.2 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.073
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1437
• Weighted residual factors for all reflections included in the refinement: 0.1662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes