Information card for entry 7054739

Structure parameters

• Formula: C12 H13 N2 O8 V
• Calculated formula: C12 H13 N2 O8 V
• SMILES: [V]12([n]3c(C(=O)O1)cccc3C(=O)O2)(=O)=O.[nH+]1ccccc1.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: 6.7436 ± 0.0003 Å
• b: 8.14 ± 0.0003 Å
• c: 13.7971 ± 0.0005 Å
• α: 103.904 ± 0.004°
• β: 97.539 ± 0.003°
• γ: 95.474 ± 0.004°
• Cell volume: 722.45 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0402
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No