Information card for entry 7058953

Structure parameters

• Formula: C11 H14 Br N2 O3 V
• Calculated formula: C11 H14 Br N2 O3 V
• Title of publication: DFT study on the redox behavior of two dioxovanadium(V) complexes with N2O donor Schiff base ligands and their use in catalytic oxidation of ortho-aminophenol
• Authors of publication: Chattopadhyay, Shouvik; Thakur, Snehasish; Banerjee, Snehasis; Das, Saurabh
• Journal of publication: New Journal of Chemistry
• Year of publication: 2019
• a: 6.7006 ± 0.0003 Å
• b: 11.7699 ± 0.0006 Å
• c: 16.5401 ± 0.0009 Å
• α: 90°
• β: 98.969 ± 0.003°
• γ: 90°
• Cell volume: 1288.49 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.097
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1209
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No