Information card for entry 4334529

Structure parameters

• Formula: C64 H67 N Ni P3 S5 Si3
• Calculated formula: C64 H67 N Ni P3 S5 Si3
• SMILES: [Ni]123([P](c4cccc([Si](C)(C)C)c4S1)(c1cccc([Si](C)(C)C)c1S2)c1c(S3)c([Si](C)(C)C)ccc1)SC=S.P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Formation of [NiIII(κ1-S2CH)(P(o-C6H3-3-SiMe3-2-S)3)]-via CS2 Insertion into Nickel(III) Hydride Containing [NiIII(H)(P(o-C6H3-3-SiMe3-2-S)3)]-
• Authors of publication: Kuan-Ting Lai; Wei-Chieh Ho; Tzung-Wen Chiou; Wen-Feng Liaw
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 4151 - 4153
• a: 27.452 ± 0.002 Å
• b: 17.552 ± 0.0014 Å
• c: 27.756 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13374 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No