Information card for entry 4335136

Structure parameters

• Chemical name: Bis(t-butylisocyanide)bis(2,3-but-2-enedithiolato)tungsten
• Formula: C18 H30 N2 S4 W
• Calculated formula: C18 H30 N2 S4 W
• SMILES: [W]12(SC(=C(S1)C)C)(SC(=C(S2)C)C)(C#[N]C(C)(C)C)C#[N]C(C)(C)C
• 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: 15.7588 ± 0.0016 Å
• b: 8.8549 ± 0.0009 Å
• c: 17.5588 ± 0.0018 Å
• α: 90°
• β: 106.355 ± 0.001°
• γ: 90°
• Cell volume: 2351.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.045
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No