Information card for entry 7054741

Structure parameters

• Formula: C12 H11 N2 O8 V
• Calculated formula: C12 H11 N2 O8 V
• SMILES: c12[n]3c(ccc2)C(=O)O[V]3(OC1=O)(=O)=O.c1cccc([nH+]1)O.O
• Title of publication: Influence of noncovalent interactions on the structures of metal‒organic hybrids based on a [VO2(2,6-pydc)]−tecton with cations of imidazole, pyridine and its derivatives
• Authors of publication: Koleša-Dobravc, Tanja; Meden, Anton; Perdih, Franc
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 6
• Pages of publication: 4265
• a: 7.8481 ± 0.0002 Å
• b: 6.421 ± 0.0001 Å
• c: 13.8887 ± 0.0003 Å
• α: 90°
• β: 95.055 ± 0.002°
• γ: 90°
• Cell volume: 697.17 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0335
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.0916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No