Information card for entry 4317443

Structure parameters

• Formula: C10 H15 K N3 O9 V
• Calculated formula: C10 H13 K N3 O9 V
• SMILES: [V]1234(OC(=O)C[N]2(Cc2[n]1c(N)ccc2)CC(O3)=O)(=O)OO4.[K+].O.O
• 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: 25.84 ± 0.008 Å
• b: 7.434 ± 0.002 Å
• c: 16.713 ± 0.005 Å
• α: 90°
• β: 106.611 ± 0.005°
• γ: 90°
• Cell volume: 3076.5 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0493
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for all reflections: 0.092
• Weighted residual factors for significantly intense reflections: 0.0844
• Goodness-of-fit parameter for all reflections: 0.921
• Goodness-of-fit parameter for significantly intense reflections: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No