Information card for entry 4333094

Structure parameters

• Formula: C69 H76 N2 Ni O P3 S3 Si3
• Calculated formula: C69 H76 N2 Ni O P3 S3 Si3
• SMILES: [Ni]123(Sc4c([P]3(c3cccc([Si](C)(C)C)c3S1)c1cccc([Si](C)(C)C)c1S2)cccc4[Si](C)(C)C)CC#N.P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O1CCCC1
• Title of publication: Mononuclear Ni(III) Complexes [NiIII(L)(P(C6H3-3-SiMe3-2-S)3)]0/1-(L = Thiolate, Selenolate, CH2CN, Cl, PPh3): Relevance to the Nickel Site of [NiFe] Hydrogenases
• Authors of publication: Lee, Chien-Ming; Chuang, Ya-Lan; Chiang, Chao-Yi; Lee, Gene-Hsiang; Liaw, Wen-Feng
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 26
• Pages of publication: 10895 - 10904
• a: 27.6146 ± 0.0004 Å
• b: 17.357 ± 0.0002 Å
• c: 27.9427 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13393.1 ± 0.3 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 8
• 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: 0.109
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.1468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No