Information card for entry 7056121

Structure parameters

• Formula: C22 H15 N4 O5 V
• Calculated formula: C22 H15 N4 O5 V
• SMILES: c12ccccc1C=[N]1c3cccc4ccc[n](c34)[V]31(Nc1c(ccc(c1)N(=O)=O)O3)(O2)=O
• Title of publication: Coordination of o-benzosemiquinonate, o-iminobenzosemiquinonate and aldimine anion radicals to oxidovanadium(IV)
• Authors of publication: Shit, Madhusudan; Bera, Sachinath; Maity, Suvendu; Weyhermueller, Thomas; Ghosh, Prasanta
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 11
• Pages of publication: 4564 - 4572
• a: 10.4417 ± 0.0003 Å
• b: 17.767 ± 0.0005 Å
• c: 10.7908 ± 0.0003 Å
• α: 90°
• β: 101.367 ± 0.001°
• γ: 90°
• Cell volume: 1962.62 ± 0.1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0872
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.135
• Weighted residual factors for all reflections included in the refinement: 0.1565
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No