Information card for entry 4317444

Structure parameters

• Formula: C10 H12 Br K N3 O8 V
• Calculated formula: C10 H10 Br K N3 O8 V
• Title of publication: Modeling the Catalytic Site of Vanadium Bromoperoxidase: Synthesis and Structural Characterization of Intramolecularly H-bonded Vanadium(V) Oxoperoxo Complexes, [VO(O2)(NH2pyg2)]K and [VO(O2)(BrNH2pyg2)]K
• Authors of publication: Clare Kimblin; Xianhui Bu; Alison Butler
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 161 - 163
• a: 7.563 ± 0.003 Å
• b: 14.446 ± 0.005 Å
• c: 14.6 ± 0.005 Å
• α: 103.68 ± 0.005°
• β: 102.75 ± 0.005°
• γ: 91.286 ± 0.005°
• Cell volume: 1507 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0754
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for all reflections: 0.1332
• Weighted residual factors for significantly intense reflections: 0.1227
• Goodness-of-fit parameter for all reflections: 1.048
• Goodness-of-fit parameter for significantly intense reflections: 1.229
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No