Information card for entry 4301951

Structure parameters

• Formula: C43 H64 O7 V
• Calculated formula: C42 H60 O6 V
• SMILES: c12c(c(ccc1C(C)(C)C)C(C)(C)C)O[V]13(O2)(Oc2c(c(ccc2C(C)(C)C)C(C)(C)C)O1)Oc1c(O3)c(ccc1C(C)(C)C)C(C)(C)C
• Title of publication: Synthesis and Characterization of VV(3,6-DBSQ)(3,6-DBCat)2, a d0 Metal Complex with Dioxygenase Catalytic Activity
• Authors of publication: Aimee M. Morris; Cortlandt G. Pierpont; Richard G. Finke
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 3496 - 3498
• a: 19.9969 ± 0.0017 Å
• b: 23.74 ± 0.002 Å
• c: 18.1741 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8627.7 ± 1.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 68
• Hermann-Mauguin space group symbol: C c c a :2
• Hall space group symbol: -C 2a 2ac
• Residual factor for all reflections: 0.084
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1325
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No