Information card for entry 4314692

Structure parameters

• Formula: C31 H65 Cu N2 O S5 Si W
• Calculated formula: C31 H65 Cu N2 O S5 Si W
• SMILES: [W]123([Cu](S2)(S3)S[Si](C(C)C)(C(C)C)C(C)C)(=O)Sc2c(S1)cccc2.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC
• Title of publication: Reactions of Monodithiolene Tungsten(VI) Sulfido Complexes with Copper(I) in Relation to the Structure of the Active Site of Carbon Monoxide Dehydrogenase
• Authors of publication: Stanislav Groysman; Amit Majumdar; Shao-Liang Zheng; R. H. Holm
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 1082 - 1089
• a: 14.551 ± 0.005 Å
• b: 15.531 ± 0.005 Å
• c: 17.68 ± 0.005 Å
• α: 90 ± 0.005°
• β: 91.693 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 3994 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0854
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No