Information card for entry 4320215

Structure parameters

• Formula: C28 H42 N S6 W
• Calculated formula: C28 H42 N S6 W
• SMILES: [W]12(SC(=C(S1)C)C)(SC(=C(S2)C)C)(Sc1ccccc1)Sc1ccccc1.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: 13.2822 ± 0.0005 Å
• b: 20.1469 ± 0.0007 Å
• c: 23.9424 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6406.9 ± 0.4 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.104
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No