Information card for entry 4320211

Structure parameters

• Formula: C27 H47 N O S5 W
• Calculated formula: C27 H47 N O S5 W
• SMILES: [W]12(SC(=C(S1)C)C)(SC1C3CC4CC(CC1C4)C3)(SC(=C(S2)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: 39.2057 ± 0.0001 Å
• b: 39.2057 ± 0.0001 Å
• c: 10.4603 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 13924.3 ± 0.14 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0774
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No