Information card for entry 4325782

Structure parameters

• Formula: C28 H58 N2 S6 W
• Calculated formula: C28 H58 N2 S6 W
• SMILES: [W]123(SC(=C(S1)C)C)(SC(=C(S2)C)C)SC(=C(S3)C)C.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC
• Title of publication: Monoanionic Molybdenum and Tungsten Tris(dithiolene) Complexes: A Multifrequency EPR Study
• Authors of publication: Stephen Sproules; Priyabrata Banerjee; Thomas Weyhermüller; Yong Yan; James P. Donahue; Karl Wieghardt
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 7106 - 7122
• a: 15.805 ± 0.002 Å
• b: 12.4941 ± 0.0014 Å
• c: 18.5463 ± 0.0017 Å
• α: 90°
• β: 104.492 ± 0.009°
• γ: 90°
• Cell volume: 3545.8 ± 0.7 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0337
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0552
• Weighted residual factors for all reflections included in the refinement: 0.0575
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No