Information card for entry 7054130

Structure parameters

• Formula: C13 H14 N3 O10 V
• Calculated formula: C13 H14 N3 O10 V
• SMILES: [V]123(=O)(OO1)([n]1c(c(ccc1)C(=O)O)C(=O)O2)[n]1c(cccc1)C(=[O]3)N.O.O
• Title of publication: Experimental and computational evidence of solid-state anion–π and π–π interactions in [VO(O2)(L)(pa)]·xH2O complexes (L = picolinate, pyrazinate or quinolinate; pa = picolinamide)
• Authors of publication: Gyepes, Róbert; Pacigová, Silvia; Sivák, Michal; Tatiersky, Jozef
• Journal of publication: New Journal of Chemistry
• Year of publication: 2009
• Journal volume: 33
• Journal issue: 7
• Pages of publication: 1515
• a: 9.6949 ± 0.0003 Å
• b: 14.4076 ± 0.0005 Å
• c: 11.6205 ± 0.0003 Å
• α: 90°
• β: 96.242 ± 0.002°
• γ: 90°
• Cell volume: 1613.53 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0459
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7051676
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No