Information card for entry 4348131

Structure parameters

• Formula: C21 H20 N3 O4 V
• Calculated formula: C21 H20 N3 O4 V
• SMILES: [V]12(Oc3ccc4ccccc4c3C(=[N]2N=C(O1)c1c(N)cccc1)C)(=O)OCC
• Title of publication: Versatile Reactivity and Theoretical Evaluation of Mono- and Dinuclear Oxidovanadium(V) Compounds of Aroylazines: Electrogeneration of Mixed-Valence Divanadium(IV,V) Complexes.
• Authors of publication: Dash, Subhashree P.; Roy, Satabdi; Mohanty, Monalisa; Carvalho, M Fernanda N N; Kuznetsov, Maxim L.; Pessoa, João Costa; Kumar, Amit; Patil, Yogesh P.; Crochet, Aurélien; Dinda, Rupam
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 17
• Pages of publication: 8407 - 8421
• a: 10.305 ± 0.002 Å
• b: 10.502 ± 0.002 Å
• c: 18.603 ± 0.003 Å
• α: 90°
• β: 92.716 ± 0.016°
• γ: 90°
• Cell volume: 2011 ± 0.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.1224
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1521
• Goodness-of-fit parameter for all reflections included in the refinement: 0.92
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No