Information card for entry 7003078

Structure parameters

• Formula: C15 H11 N4 O5 V
• Calculated formula: C15 H11 N4 O5 V
• SMILES: [V]123([n]4ccccc4c4cccc[n]14)([n]1c(cncc1)C(O2)=O)(=O)OO3
• Title of publication: Interpretation of the multiple vanadium-oxygen bonds in the central VO(η2-O2)+ group. Synthesis, structure, supramolecular interactions and DFT studies for complexes with 2,2′-bipyridine, 1,10-phenanthroline, pyrazinato(1–) and pyrazinamide ligands
• Authors of publication: Pacigová, Silvia; Gyepes, Róbert; Tatiersky, Jozef; Sivák, Michal
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 1
• Pages of publication: 121
• a: 7.504 ± 0.0003 Å
• b: 8.413 ± 0.0005 Å
• c: 23.383 ± 0.0011 Å
• α: 90°
• β: 101.281 ± 0.003°
• γ: 90°
• Cell volume: 1447.68 ± 0.12 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• 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: 0.077
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No