Information card for entry 7054525

Structure parameters

• Formula: C22 H18 N3 O5.5 V
• Calculated formula: C22 H18 N3 O5.5 V
• SMILES: [n]12[V]34([N](CC(=O)O3)=Cc3c(O4)cccc3)(=O)[n]3cccc4c3c2c(cc4)ccc1.OC.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: 21.563 ± 0.004 Å
• b: 21.563 ± 0.004 Å
• c: 24.14 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 9720 ± 4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0874
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.172
• Weighted residual factors for all reflections included in the refinement: 0.2031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No