Information card for entry 7054745

Structure parameters

• Formula: C10 H8 N3 O6 V
• Calculated formula: C10 H8 N3 O6 V
• SMILES: c1cc2[n]3[V](OC2=O)(OC(=O)c3c1)(=O)=O.c1[nH]c[nH+]c1
• 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: 9.3492 ± 0.0009 Å
• b: 12.426 ± 0.0005 Å
• c: 6.436 ± 0.0007 Å
• α: 90°
• β: 129.421 ± 0.017°
• γ: 90°
• Cell volume: 577.59 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0232
• Residual factor for significantly intense reflections: 0.0226
• Weighted residual factors for significantly intense reflections: 0.0535
• Weighted residual factors for all reflections included in the refinement: 0.0548
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No