Information card for entry 4329642

Structure parameters

• Formula: C41 H52 N O5 V
• Calculated formula: C41 H52 N O5 V
• SMILES: [V]12([n]3c(c4c(O1)c(cc(c4)C(C)(C)C)C(C)(C)C)cccc3c1cc(cc(c1O2)C(C)(C)C)C(C)(C)C)(=O)OCc1ccc(OC)cc1
• Title of publication: Aerobic Oxidation Reactions Catalyzed by Vanadium Complexes of Bis(Phenolate) Ligands
• Authors of publication: Guoqi Zhang; Brian L. Scott; Ruilian Wu; L. A. Pete Silks; Susan K. Hanson
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 7354 - 7361
• a: 13.606 ± 0.002 Å
• b: 19.171 ± 0.003 Å
• c: 14.294 ± 0.002 Å
• α: 90°
• β: 95.287 ± 0.002°
• γ: 90°
• Cell volume: 3712.6 ± 1 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1042
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No