Information card for entry 7056123

Structure parameters

• Formula: C21 H18 N2 O4 V
• Calculated formula: C21 H18 N2 O4 V
• SMILES: [V]123(=O)(Oc4ccccc4C=[N]1c1cccc4ccc[n]2c14)OC(=CC(=[O]3)C)C
• 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: 15.213 ± 0.003 Å
• b: 9.5292 ± 0.0012 Å
• c: 12.588 ± 0.002 Å
• α: 90°
• β: 99.66 ± 0.02°
• γ: 90°
• Cell volume: 1799 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0819
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No