Information card for entry 4306155

Structure parameters

• Formula: C69 H71 N Ni O P3 S3 Si3
• Calculated formula: C69 H71 N Ni O P3 S3 Si3
• SMILES: [Ni]123(Sc4c([P]3(c3c(S1)c([Si](C)(C)C)ccc3)c1c(S2)c([Si](C)(C)C)ccc1)cccc4[Si](C)(C)C)Oc1ccccc1.P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Mononuclear Nickel(III) Complexes [NiIII(OR)(P(C6H3-3-SiMe3-2-S)3)]- (R = Me, Ph) Containing the Terminal Alkoxide Ligand: Relevance to the Nickel Site of Oxidized-Form [NiFe] Hydrogenases
• Authors of publication: Tzung-Wen Chiou; Wen-Feng Liaw
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 7908 - 7913
• a: 14.0947 ± 0.0002 Å
• b: 27.6067 ± 0.0004 Å
• c: 17.159 ± 0.0003 Å
• α: 90°
• β: 99.799 ± 0.001°
• γ: 90°
• Cell volume: 6579.3 ± 0.18 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 8
• 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: 0.0981
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1237
• Weighted residual factors for all reflections included in the refinement: 0.1448
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No