Information card for entry 4307940

Structure parameters

• Common name: (Et4N)[6]
• Formula: C26 H47 N S4 Se W
• Calculated formula: C26 H47 N S4 Se W
• SMILES: [W]12([Se]C34CC5CC(C4)CC(C3)C5)(SC(C)=C(S1)C)SC(=C(S2)C)C.C([N+](CC)(CC)CC)C
• 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: 36.01 ± 0.02 Å
• b: 36.01 ± 0.02 Å
• c: 9.885 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12818 ± 14 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0667
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No