Information card for entry 4103775

Structure parameters

• Formula: C44 H36 N8 O9 V2
• Calculated formula: C44 H36 N8 O9 V2
• SMILES: C1(=O)c2cccc3[n]2[V]([n]2ccccc2)(OC3=O)(O1)(O[V]12([n]3c(C(=O)O1)cccc3C(=O)O2)([n]1ccccc1)[n]1ccccc1)[n]1ccccc1.n1ccccc1.n1ccccc1
• Title of publication: Aerobic Oxidation of Pinacol by Vanadium(V) Dipicolinate Complexes: Evidence for Reduction to Vanadium(III)
• Authors of publication: Susan K. Hanson; R. Tom Baker; John C. Gordon; Brian L. Scott; Andrew D. Sutton; David L. Thorn
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 428 - 429
• a: 28.459 ± 0.005 Å
• b: 8.6208 ± 0.0015 Å
• c: 19.834 ± 0.003 Å
• α: 90°
• β: 121.545 ± 0.002°
• γ: 90°
• Cell volume: 4147 ± 1.2 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1025
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1152
• Weighted residual factors for all reflections included in the refinement: 0.1319
• Goodness-of-fit parameter for all reflections included in the refinement: 0.767
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No