Information card for entry 4307943

Structure parameters

• Common name: 20
• Formula: C36 H42 O S5 Si W
• Calculated formula: C36 H42 O S5 Si W
• SMILES: [W]12(SC(=C(S2)C)C)(SC23CC4CC(CC(C4)C3)C2)(SC(=C(S1)C)C)O[Si](c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 10.9448 ± 0.0016 Å
• b: 12.9035 ± 0.0018 Å
• c: 25.552 ± 0.004 Å
• α: 90°
• β: 91.022 ± 0.003°
• γ: 90°
• Cell volume: 3608 ± 0.9 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No