Information card for entry 4314690

Structure parameters

• Formula: C58 H95 Cu N2 O2 S5 W
• Calculated formula: C58 H95 Cu N2 O2 S5 W
• SMILES: [W]123([Cu](S2)(S3)Sc2c(cccc2c2c(cc(cc2C(C)C)C(C)C)C(C)C)c2c(cc(cc2C(C)C)C(C)C)C(C)C)(Sc2c(S1)cccc2)=O.O.[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: 19.04 ± 0.002 Å
• b: 15.9492 ± 0.0019 Å
• c: 21.698 ± 0.003 Å
• α: 90°
• β: 107.47 ± 0.002°
• γ: 90°
• Cell volume: 6285.2 ± 1.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 7
• 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: 0.1268
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.1386
• Weighted residual factors for all reflections included in the refinement: 0.1729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No