Information card for entry 7215154

Structure parameters

• Formula: C13 H14 Cl0 N7 O3 V
• Calculated formula: C13 H14 N7 O3 V
• SMILES: [V]12(=O)(=O)n3c(nc(=O)nc3n3c(cc(C)[n]13)C)n1c(C)cc(C)[n]21
• 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: 9.378 ± 0.002 Å
• b: 12.245 ± 0.003 Å
• c: 13.488 ± 0.003 Å
• α: 90°
• β: 92.744 ± 0.003°
• γ: 90°
• Cell volume: 1547.1 ± 0.6 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: 0.0487
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1293
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No