Information card for entry 4335145

Structure parameters

• Formula: C22 H28 O2 P2 S2 W
• Calculated formula: C22 H28 O2 P2 S2 W
• SMILES: [W]1(SC(=C(S1)C)C)([P](c1ccccc1)(C)C)([P](c1ccccc1)(C)C)(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: 9.516 ± 0.004 Å
• b: 15.328 ± 0.006 Å
• c: 16.853 ± 0.007 Å
• α: 90°
• β: 97.849 ± 0.007°
• γ: 90°
• Cell volume: 2435.2 ± 1.7 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: 0.0196
• Residual factor for significantly intense reflections: 0.0182
• Weighted residual factors for significantly intense reflections: 0.0436
• Weighted residual factors for all reflections included in the refinement: 0.0444
• 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