Information card for entry 4501074

Structure parameters

• Chemical name: 3-(methylcarboxyl)pyridinium picrate
• Formula: C13 H10 N4 O9
• Calculated formula: C13 H10 N4 O9
• SMILES: O=N(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1[O-].O(C)C(=O)c1c[nH+]ccc1
• Title of publication: Hydrogen Bonding in Pyridinium Picrates: From Discrete Ion Pairs to 3D Networks
• Authors of publication: Stilinović, Vladimir; Kaitner, Branko
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 9
• Pages of publication: 4110
• a: 7.8229 ± 0.0004 Å
• b: 8.2179 ± 0.0003 Å
• c: 12.3931 ± 0.0005 Å
• α: 94.175 ± 0.003°
• β: 104.293 ± 0.004°
• γ: 101.185 ± 0.004°
• Cell volume: 751.27 ± 0.06 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No