Information card for entry 4319260

Structure parameters

• Formula: C18 H32 N O2 S4 W
• Calculated formula: C18 H32 N O2 S4 W
• SMILES: [W]12(SC(=C(S2)C)C)(SC(=C(S1)C)C)(C#[O])C#[O].[N+](CC)(CC)(CC)CC
• Title of publication: Electron Distribution in the Nonclassical Bis(dithiolene) Electron Transfer Series [M(CO)2(S2C2Me2)2]0/1-/2- (M = Mo, W): Assessment by Structural, Spectroscopic, and Density Functional Theory Results
• Authors of publication: Dmitry V. Fomitchev; Booyong S. Lim; R. H. Holm
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 645 - 654
• a: 15.035 ± 0.003 Å
• b: 11.996 ± 0.002 Å
• c: 26.302 ± 0.005 Å
• α: 90°
• β: 96.58 ± 0.03°
• γ: 90°
• Cell volume: 4712.6 ± 1.5 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0657
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No