Information card for entry 4103698

Structure parameters

• Formula: C16 H15 N2 O3 V
• Calculated formula: C15 H15 N2 O6 V
• SMILES: [V]12([n]3c(C(=O)O1)cccc3C(=O)O2)([n]1ccccc1)(OC(C)C)=O
• 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: 8.9203 ± 0.001 Å
• b: 15.9259 ± 0.0019 Å
• c: 11.4477 ± 0.0013 Å
• α: 90°
• β: 92.305 ± 0.013°
• γ: 90°
• Cell volume: 1625 ± 0.3 ų
• Cell temperature: 140 ± 1 K
• Ambient diffraction temperature: 140 ± 1 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: 0.0602
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0693
• Weighted residual factors for all reflections included in the refinement: 0.0761
• Goodness-of-fit parameter for all reflections included in the refinement: 0.793
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No