Information card for entry 4103474

Structure parameters

• Formula: C18 H18 O8 V2
• Calculated formula: C18 H18 O8 V2
• SMILES: c12c3cc(cc1CO[V]14([O]2[V]2(OC3)(=O)OCc3c(c(cc(c3)C)CO4)[O]12)=O)C
• Title of publication: Single Crystal-to-Single Crystal Irreversible Transformation from a Discrete Vanadium(V)-Alcoholate to an Aldehydic-Vanadium(IV) Oligomer
• Authors of publication: Pabitra Baran Chatterjee; Anandalok Audhya; Subhajit Bhattacharya; Sk Md Towsif Abtab; Kisholoy Bhattacharya; Muktimoy Chaudhury
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 15842 - 15845
• a: 11.451 ± 0.002 Å
• b: 5.152 ± 0.0011 Å
• c: 15.93 ± 0.003 Å
• α: 90°
• β: 108.564 ± 0.002°
• γ: 90°
• Cell volume: 890.9 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0558
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No