Information card for entry 4314697

Structure parameters

• Formula: C23 H40 Cu N5 S2
• Calculated formula: C23 H40 Cu N5 S2
• SMILES: [Cu]1(SC(=C(S1)C#N)C#N)=C1N(C(C)C)C(C)=C(N1C(C)C)C.[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: 9.346 ± 0.003 Å
• b: 18.693 ± 0.006 Å
• c: 15.338 ± 0.005 Å
• α: 90°
• β: 90.982 ± 0.006°
• γ: 90°
• Cell volume: 2679.2 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0894
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1531
• Weighted residual factors for all reflections included in the refinement: 0.1716
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No