Information card for entry 4329641

Structure parameters

• Formula: C36 H50 N O4 V
• Calculated formula: C36 H50 N O4 V
• SMILES: [V]12([n]3c(c4c(O1)c(cc(c4)C(C)(C)C)C(C)(C)C)cccc3c1c(O2)c(cc(c1)C(C)(C)C)C(C)(C)C)(=O)OC(C)C
• 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: 20.6971 ± 0.0018 Å
• b: 9.9614 ± 0.0009 Å
• c: 32.738 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6749.7 ± 1 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1025
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1436
• Weighted residual factors for all reflections included in the refinement: 0.16
• Goodness-of-fit parameter for all reflections included in the refinement: 1.384
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No