Information card for entry 4103696

Structure parameters

• Formula: C14 H17 N O6 S2 V
• Calculated formula: C14 H17 N O6 S2 V
• SMILES: [V]12([n]3c4c(O1)cccc4ccc3C(=O)O2)(=O)([O]=S(C)C)[O]=S(C)C
• Title of publication: Mechanism of Alcohol Oxidation by Dipicolinate Vanadium(V): Unexpected Role of Pyridine
• Authors of publication: Susan K. Hanson; R. Tom Baker; John C. Gordon; Brian L. Scott; L. A. "Pete" Silks; David L. Thorn
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 17804 - 17816
• a: 14.241 ± 0.005 Å
• b: 8.419 ± 0.003 Å
• c: 15.213 ± 0.005 Å
• α: 90°
• β: 112.926 ± 0.003°
• γ: 90°
• Cell volume: 1679.9 ± 1 ų
• Cell temperature: 140 ± 1 K
• Ambient diffraction temperature: 140 ± 1 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: 0.0476
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.331
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No