Information card for entry 2018508

Structure parameters

• Chemical name: (methanol-κ<i>O</i>)[2-methoxy-6-({2-[(2-oxido-3- methoxybenzylidene)amino]benzyl}iminomethyl)phenolato- κ^4^<i>O</i>^1^,<i>N</i>,<i>N</i>,<i>O</i>^1'^]oxidovanadium(IV) monohydrate
• Formula: C24 H26 N2 O7 V
• Calculated formula: C24 H26 N2 O7 V
• SMILES: [V]123(Oc4c(OC)cccc4C=[N]2Cc2ccccc2[N]3=Cc2cccc(OC)c2O1)(=O)[OH]C.O
• Title of publication: X-ray and DFT-calculated structures of a vanadyl Schiff base complex: (methanol-κ<i>O</i>)[2-methoxy-6-({2-[(2-oxido-3-methoxybenzylidene)amino]benzyl}iminomethyl)phenolato-κ^4^<i>O</i>^1^,<i>N</i>,<i>N</i>,<i>O</i>^1'^]oxidovanadium(IV) monohydrate
• Authors of publication: Kurzak, Krzysztof; Ejsmont, Krzysztof; Koprek, Katarzyna
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: m161 - m165
• a: 6.9808 ± 0.0002 Å
• b: 34.6243 ± 0.0012 Å
• c: 9.674 ± 0.0004 Å
• α: 90°
• β: 92.774 ± 0.004°
• γ: 90°
• Cell volume: 2335.52 ± 0.14 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 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: 0.0546
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.202
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes