Information card for entry 7055747

Structure parameters

• Formula: C22 H20 N6 O3 V
• Calculated formula: C22 H20 N6 O3 V
• SMILES: [V]12([n]3c(cccc3c3[n]1c1ccccc1[nH]3)c1[nH]c3ccccc3[n]21)(=O)=O.O=CN(C)C
• 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: 9.3945 ± 0.0002 Å
• b: 9.773 ± 0.0003 Å
• c: 11.4652 ± 0.0003 Å
• α: 95.855 ± 0.002°
• β: 92.247 ± 0.002°
• γ: 98.309 ± 0.002°
• Cell volume: 1034.61 ± 0.05 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0677
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1154
• 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: No
• Has Fobs: No