Information card for entry 4105975

Structure parameters

• Common name: [PPh4][VO(OMe)(PS3")]
• Formula: C52 H59 O2 P2 S3 Si3 V
• Calculated formula: C52 H59 O2 P2 S3 Si3 V
• SMILES: [V]123(Sc4c([P]3(c3c(S1)c([Si](C)(C)C)ccc3)c1c(S2)c([Si](C)(C)C)ccc1)cccc4[Si](C)(C)C)(OC)=O.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 14.6229 ± 0.0012 Å
• b: 14.6619 ± 0.0012 Å
• c: 25.248 ± 0.002 Å
• α: 90°
• β: 91.043 ± 0.002°
• γ: 90°
• Cell volume: 5412.3 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• 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: 0.0901
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No