Information card for entry 4306157

Structure parameters

• Formula: C66 H77 N Ni O3 P3 S3 Si3
• Calculated formula: C66 H69 N Ni O3 P3 S3 Si3
• 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: 15.0077 ± 0.0003 Å
• b: 15.4326 ± 0.0003 Å
• c: 16.8312 ± 0.0004 Å
• α: 76.723 ± 0.001°
• β: 77.554 ± 0.001°
• γ: 65.587 ± 0.001°
• Cell volume: 3422.68 ± 0.13 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0741
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1589
• Weighted residual factors for all reflections included in the refinement: 0.1774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No