Information card for entry 4329643

Structure parameters

• Formula: C40 H63 N2 O5 V
• Calculated formula: C39 H59 N2 O4 V
• SMILES: [V]12(=O)(=O)Oc3c(c4[n]2c(ccc4)c2c(O1)c(cc(c2)C(C)(C)C)C(C)(C)C)cc(cc3C(C)(C)C)C(C)(C)C.[NH+](CC)(CC)CC
• 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: 8.9023 ± 0.0006 Å
• b: 14.634 ± 0.001 Å
• c: 31.131 ± 0.002 Å
• α: 90°
• β: 90.479 ± 0.001°
• γ: 90°
• Cell volume: 4055.5 ± 0.5 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: 0.0804
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.1799
• Weighted residual factors for all reflections included in the refinement: 0.1831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.922
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No