Information card for entry 7054740

Structure parameters

• Formula: C12 H9 N2 O6 V
• Calculated formula: C12 H9 N2 O6 V
• SMILES: [V]12([n]3c(C(=O)O1)cccc3C(=O)O2)(=O)=O.[nH+]1ccccc1
• 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: 7.9144 ± 0.0003 Å
• b: 12.5749 ± 0.0007 Å
• c: 13.4045 ± 0.0006 Å
• α: 88.379 ± 0.003°
• β: 89.985 ± 0.002°
• γ: 74.931 ± 0.003°
• Cell volume: 1287.63 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1365
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.1504
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No