Information card for entry 4335147

Structure parameters

• Formula: C42 H36 O2 P2 S2 W
• Calculated formula: C42 H36 O2 P2 S2 W
• SMILES: [W]1(SC(=C(S1)C)C)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])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: 18.5335 ± 0.0013 Å
• b: 9.9638 ± 0.001 Å
• c: 21.866 ± 0.003 Å
• α: 90°
• β: 114.207 ± 0.009°
• γ: 90°
• Cell volume: 3682.8 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0426
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No