Information card for entry 4300212

Structure parameters

• Formula: C32 H55 N O S5 W
• Calculated formula: C32 H55 N O S5 W
• SMILES: [W]12(SC(C)=C(S1)C)(SC(C)=C(S2)C)(Sc1c(C(C)C)cc(C(C)C)cc1C(C)C)C#[O].[N+](CC)(CC)(CC)CC
• Title of publication: Synthesis and Structures of Bis(dithiolene)-Tungsten(IV) Complexes Related to the Active Sites of Tungstoenzymes
• Authors of publication: Kie-Moon Sung; R. H. Holm
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 1275 - 1281
• a: 25.4814 ± 0.0005 Å
• b: 16.9145 ± 0.0002 Å
• c: 17.1093 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7374.2 ± 0.2 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0786
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for all reflections: 0.1171
• Weighted residual factors for significantly intense reflections: 0.1132
• Goodness-of-fit parameter for all reflections: 1.191
• Goodness-of-fit parameter for significantly intense reflections: 1.299
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4300207
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No