Information card for entry 4335140

Structure parameters

• Formula: C27 H27 O P S4 W
• Calculated formula: C27 H27 O P S4 W
• SMILES: [W]12(SC(=C(S1)C)C)(SC(=C(S2)C)C)([P](c1ccccc1)(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: 9.878 ± 0.003 Å
• b: 10.203 ± 0.003 Å
• c: 14.082 ± 0.004 Å
• α: 79.445 ± 0.004°
• β: 81.466 ± 0.004°
• γ: 78.219 ± 0.003°
• Cell volume: 1356.7 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0258
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0653
• Weighted residual factors for all reflections included in the refinement: 0.0658
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No