Information card for entry 4335138

Structure parameters

• Chemical name: Bis(1,2-dimethylethane-1,2-dithiolato)carbonyl(tert- butyldiphenylphosphine)tungsten(IV)
• Formula: C25 H31 O P S4 W
• Calculated formula: C25 H31 O P S4 W
• SMILES: [W]12(SC(=C(S1)C)C)(SC(=C(S2)C)C)([P](C(C)(C)C)(c1ccccc1)c1ccccc1)C#[O]
• Title of publication: Ancillary Ligand Effects upon Dithiolene Redox Noninnocence in Tungsten Bis(dithiolene) Complexes
• Authors of publication: Yong Yan; Christopher Keating; Perumalreddy Chandrasekaran; Upul Jayarathne; Joel T. Mague; Serena DeBeer; Kyle M. Lancaster; Stephen Sproules; Igor V. Rubtsov; James P. Donahue
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 6743 - 6751
• a: 9.4584 ± 0.0007 Å
• b: 16.915 ± 0.001 Å
• c: 16.942 ± 0.001 Å
• α: 90°
• β: 99.637 ± 0.001°
• γ: 90°
• Cell volume: 2672.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0254
• Residual factor for significantly intense reflections: 0.0211
• Weighted residual factors for significantly intense reflections: 0.0431
• Weighted residual factors for all reflections included in the refinement: 0.0448
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No