Information card for entry 4105976

Structure parameters

• Common name: [NEt4][V(PS3")2]
• Formula: C62 H92 N P2 S6 Si6 V
• Calculated formula: C62 H92 N P2 S6 Si6 V
• SMILES: [V]123456([P](c7c(S1)c([Si](C)(C)C)ccc7)(c1c(S2)c([Si](C)(C)C)ccc1)c1c(S3)c([Si](C)(C)C)ccc1)[P](c1c(S4)c([Si](C)(C)C)ccc1)(c1c(S5)c([Si](C)(C)C)ccc1)c1c(S6)c([Si](C)(C)C)ccc1.[N+](CC)(CC)(CC)CC
• Title of publication: An Eight-Coordinate Vanadium Thiolate Complex with Charge Delocalization between V(V)-Thiolate and V(IV)-Thiyl Radical Forms
• Authors of publication: Ya-Ho Chang; Chia-Ling Su; Ru-Rong Wu; Ju-Hsiou Liao; Yi-Hung Liu; Hua-Fen Hsu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 5708 - 5711
• a: 25.0966 ± 0.0004 Å
• b: 24.0932 ± 0.0004 Å
• c: 25.0397 ± 0.0003 Å
• α: 90°
• β: 101.965 ± 0.001°
• γ: 90°
• Cell volume: 14811.5 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 7
• 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: 0.1248
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.1517
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No