Information card for entry 4329640

Structure parameters

• Formula: C52 H76 N4 O8 V2
• Calculated formula: C52 H76 N4 O8 V2
• SMILES: c12cc(c(cc1C[N]1([V]3(=O)(O2)([O](c2c(C1)cc(c(c2)C)C)[V]12([N](Cc4c(cc(c(c4)C)C)O1)(CCC)Cc1cc(c(cc1[O]32)C)C)(=O)[OH]C(C)C)[OH]C(C)C)CCC)C)C.N#CC.N#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: 10.437 ± 0.002 Å
• b: 10.557 ± 0.002 Å
• c: 12.651 ± 0.003 Å
• α: 98.926 ± 0.003°
• β: 110.301 ± 0.002°
• γ: 96.924 ± 0.003°
• Cell volume: 1268.4 ± 0.5 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0771
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.1352
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No