Information card for entry 4307937

Structure parameters

• Common name: (Et4N)[12]
• Formula: C20 H41 N O S4 Se W
• Calculated formula: C20 H41 N O S4 Se W
• SMILES: [W]12([Se]C(C)(C)C)(SC(=C(S2)C)C)(SC(=C(S1)C)C)=O.[N+](CC)(CC)(CC)CC
• Title of publication: Synthesis and Structures of Bis(dithiolene)tungsten(IV,VI) Thiolate and Selenolate Complexes: Approaches to the Active Sites of Molybdenum and Tungsten Formate Dehydrogenases
• Authors of publication: Stanislav Groysman; R. H. Holm
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 4090 - 4102
• a: 9.5206 ± 0.0009 Å
• b: 16.522 ± 0.0017 Å
• c: 17.5703 ± 0.0018 Å
• α: 90°
• β: 103.435 ± 0.002°
• γ: 90°
• Cell volume: 2688.2 ± 0.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1006
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1155
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No