Information card for entry 7215156

Structure parameters

• Formula: C40 H52 N16 O14 V2
• Calculated formula: C40 H52 N16 O14 V2
• SMILES: [n]12[V]345([n]6n(c1nc(nc2n1[n]4c(cc1C)C)N(CC)CC)c(cc6C)C)([O]=C1C(O5)=[O][V]245([n]6c(nc(nc6n6[n]4c(cc6C)C)N(CC)CC)n4[n]2c(cc4C)C)(O1)OC(=O)C(=O)O5)OC(=O)C(=O)O3.O.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: 9.3562 ± 0.001 Å
• b: 11.9681 ± 0.0012 Å
• c: 11.9868 ± 0.0012 Å
• α: 60.215 ± 0.002°
• β: 84.303 ± 0.002°
• γ: 81.998 ± 0.002°
• Cell volume: 1152.9 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0737
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.1332
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No