Information card for entry 7055746

Structure parameters

• Formula: C21 H21 Cl N5 O9 V
• Calculated formula: C21 H21 Cl N5 O9 V
• Title of publication: Vanadium bromoperoxidase (VBrPO) mimics: synthesis, structure and a comparative account of the catalytic activity of newly synthesized oxidovanadium and oxido-peroxidovanadium complexes
• Authors of publication: Palmajumder, Eshita; Patra, Swarup; Drew, Michael G. B.; Mukherjea, Kalyan K.
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 10
• Pages of publication: 8696
• a: 7.137 ± 0.0004 Å
• b: 12.7274 ± 0.0007 Å
• c: 14.9056 ± 0.0009 Å
• α: 68.085 ± 0.004°
• β: 79.864 ± 0.004°
• γ: 88.108 ± 0.004°
• Cell volume: 1235.72 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0753
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1419
• Weighted residual factors for all reflections included in the refinement: 0.1556
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No