Information card for entry 7215157

Structure parameters

• Formula: C13 H17 N5 O7 S V
• Calculated formula: C13 H17 N5 O7 S V
• SMILES: [V]12(=O)([OH2])(OS(=O)(=O)[O-])[n]3c(cccc3c3cc(C)[nH][n]23)c2cc(C)[nH][n]12.O
• Title of publication: Bromoperoxidase mimic as catalysts for oxidative bromination—synthesis, structures and properties of the diversified oxidation state of vanadium(iii, iv and v) complexes with pincer N-heterocycle ligands
• Authors of publication: Chen, Chen; Sun, Qiao; Ren, Dong-Xue; Zhang, Rui; Bai, Feng-Ying; Xing, Yong-Heng; Shi, Zhan
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 27
• Pages of publication: 5561
• a: 8.009 ± 0.0017 Å
• b: 12.111 ± 0.003 Å
• c: 18.06 ± 0.004 Å
• α: 90°
• β: 92.664 ± 0.003°
• γ: 90°
• Cell volume: 1749.9 ± 0.7 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0928
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1315
• Weighted residual factors for all reflections included in the refinement: 0.1535
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No