Information card for entry 4501058

Structure parameters

• Chemical name: 3-methylpyridinium picrate
• Formula: C12 H10 N4 O7
• Calculated formula: C12 H10 N4 O7
• SMILES: c1(cc(c([O-])c(c1)N(=O)=O)N(=O)=O)N(=O)=O.[nH+]1cc(ccc1)C
• 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: 8.228 ± 0.0012 Å
• b: 13.663 ± 0.002 Å
• c: 11.852 ± 0.003 Å
• α: 90°
• β: 101.897 ± 0.018°
• γ: 90°
• Cell volume: 1303.8 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1582
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1579
• Weighted residual factors for all reflections included in the refinement: 0.186
• Goodness-of-fit parameter for all reflections included in the refinement: 0.897
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No