Information card for entry 7054524

Structure parameters

• Formula: C23 H32 N8 O12 S V
• Calculated formula: C23 H32 N8 O12 S V
• SMILES: O=S1(=O)O[V]23(O1)([n]1c(nc(nc1n1[n]2c(cc1C)C)N(CC)CC)n1[n]3c(cc1C)C)=O.OC(=O)CC(O)(C(=O)O)CC(=O)O
• Title of publication: Peroxo- and oxovanadium(iv) complexes with tridentate N-heterocycle ligands: synthesis, structure, and catalytic performance
• Authors of publication: Ma, Xi Tong; Xing, Na; Yan, Zhi Dan; Zhang, Xiao Xi; Wu, Qiong; Xing, Yong Heng
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 2
• Pages of publication: 1067
• a: 9.9813 ± 0.0013 Å
• b: 12.3482 ± 0.0015 Å
• c: 13.298 ± 0.0017 Å
• α: 103.22 ± 0.002°
• β: 93.546 ± 0.002°
• γ: 100.63 ± 0.002°
• Cell volume: 1558.9 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1089
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No