Information card for entry 4320216

Structure parameters

• Formula: C28 H42 N S4 Se2 W
• Calculated formula: C28 H42 N S4 Se2 W
• SMILES: [W]12([Se]c3ccccc3)([Se]c3ccccc3)(SC(=C(S2)C)C)SC(=C(S1)C)C.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: 13.3253 ± 0.0019 Å
• b: 20.196 ± 0.003 Å
• c: 24.352 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6553.6 ± 1.7 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 6
• 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: 0.08
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No