Information card for entry 4301586

Structure parameters

• Chemical name: Bis(but-2-ene-2,3-dithiolato-κ^2^S,S')(carbonyl) (trimethylphosphine)tungsten(IV)
• Formula: C12 H21 O P S4 W
• Calculated formula: C12 H21 O P S4 W
• SMILES: [W]12(SC(=C(S1)C)C)(SC(=C(S2)C)C)([P](C)(C)C)C#[O]
• Title of publication: Synthesis, Structures, and Properties of Mixed Dithiolene-Carbonyl and Dithiolene-Phosphine Complexes of Tungsten
• Authors of publication: P. Chandrasekaran; Kuppuswamy Arumugam; Upul Jayarathne; Lisa M. Pérez; Joel T. Mague; James P. Donahue
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 2103 - 2113
• a: 8.922 ± 0.0012 Å
• b: 9.574 ± 0.0013 Å
• c: 21.246 ± 0.003 Å
• α: 90°
• β: 91.982 ± 0.002°
• γ: 90°
• Cell volume: 1813.7 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0155
• Residual factor for significantly intense reflections: 0.0148
• Weighted residual factors for significantly intense reflections: 0.0342
• Weighted residual factors for all reflections included in the refinement: 0.0345
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No