Information card for entry 7215158

Structure parameters

• Formula: C15 H19 N5 O6 S V
• Calculated formula: C15 H19 N5 O6 S V
• SMILES: [V]123([n]4c(cccc4c4cc(C)n(C)[n]14)c1cc(C)n(C)[n]21)(=O)OS(=O)(=O)O3.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: 12.26 ± 0.002 Å
• b: 8.0264 ± 0.0015 Å
• c: 19.192 ± 0.004 Å
• α: 90°
• β: 102.58 ± 0.002°
• γ: 90°
• Cell volume: 1843.2 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0564
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No