Information card for entry 4318402

Structure parameters

• Formula: C15 H12 N O6 V
• Calculated formula: C15 H12 N O6 V
• SMILES: [V]123(=O)(OC(=O)C[N]3=Cc3ccccc3O1)[OH]c1ccccc1O2
• Title of publication: A Family of Vanadate Esters of Monoionized and Diionized Aromatic 1,2-Diols: Synthesis, Structure, and Redox Activity
• Authors of publication: Bharat Baruah; Samir Das; Animesh Chakravorty
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 4502 - 4508
• a: 10.436 ± 0.004 Å
• b: 9.757 ± 0.002 Å
• c: 14.41 ± 0.005 Å
• α: 90°
• β: 101.7 ± 0.03°
• γ: 90°
• Cell volume: 1436.8 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0818
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for all reflections: 0.1708
• Weighted residual factors for significantly intense reflections: 0.1447
• Goodness-of-fit parameter for all reflections: 1.081
• Goodness-of-fit parameter for significantly intense reflections: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No