Information card for entry 4102649

Structure parameters

• Formula: C69 H79 N Ni O P3 S3 Si3
• Calculated formula: C69 H79 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)CC.P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O1CCCC1
• Title of publication: Mononuclear NiIII-Alkyl Complexes (Alkyl = Me and Et): Relevance to the Acetyl-CoA Synthase and Methyl-CoM Reductase
• Authors of publication: Chien-Ming Lee; Chien-Hong Chen; Fu-Xing Liao; Ching-Han Hu; Gene-Hsiang Lee
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 9256 - 9258
• a: 27.4736 ± 0.0005 Å
• b: 17.4627 ± 0.0003 Å
• c: 27.9844 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13425.9 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0864
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1384
• Weighted residual factors for all reflections included in the refinement: 0.1574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No