Information card for entry 4320212

Structure parameters

• Formula: C27 H47 N O S4 Se W
• Calculated formula: C27 H47 N O S4 Se W
• SMILES: [W]12([Se]C3C4CC5CC(C4)CC3C5)(SC(=C(S2)C)C)(SC(=C(S1)C)C)C#[O].C(C)[N+](CC)(CC)CC
• Title of publication: Substitution and Oxidation Reactions of Bis(dithiolene)tungsten Complexes of Potential Relevance to Enzyme Sites
• Authors of publication: Kie-Moon Sung; R. H. Holm
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 4518 - 4525
• a: 39.466 ± 0.002 Å
• b: 39.466 ± 0.002 Å
• c: 10.4482 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 14093.5 ± 1.5 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 7
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.1037
• Goodness-of-fit parameter for all reflections included in the refinement: 0.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No