Information card for entry 4315800

Structure parameters

• Formula: C22 H18 N O7 V
• Calculated formula: C22 H18 N O7 V
• SMILES: [V]123(=O)(OC(=O)c4[n]3c(ccc4)C(=O)O1)O[C@@H](c1ccccc1)[C@H]([O]2C)c1ccccc1.[V]123(=O)(OC(=O)c4[n]3c(ccc4)C(=O)O1)O[C@H](c1ccccc1)[C@@H]([O]2C)c1ccccc1
• Title of publication: Aerobic Oxidation of Lignin Models Using a Base Metal Vanadium Catalyst
• Authors of publication: Susan K. Hanson; R. Tom Baker; John C. Gordon; Brian L. Scott; David L. Thorn
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 5611 - 5618
• a: 6.4966 ± 0.0007 Å
• b: 20.74 ± 0.002 Å
• c: 14.6977 ± 0.0015 Å
• α: 90°
• β: 95.119 ± 0.001°
• γ: 90°
• Cell volume: 1972.5 ± 0.3 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 5
• 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: 0.0605
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.168
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No