Information card for entry 2241073

Structure parameters

• Common name: 3-Methylpyridinium picrate
• Chemical name: 3-Methylpyridinium 2,4,6-trinitrophenolate
• Formula: C12 H10 N4 O7
• Calculated formula: C12 H10 N4 O7
• SMILES: c1([O-])c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O.c1c(ccc[nH+]1)C
• Title of publication: Crystal structure of 3-methylpyridinium picrate: a triclinic polymorph
• Authors of publication: Gomathi, Jeganathan; Kalaivani, Doraisamyraja
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 10
• Pages of publication: 1196 - 1198
• a: 8.1224 ± 0.0005 Å
• b: 8.7016 ± 0.0005 Å
• c: 11.3161 ± 0.0006 Å
• α: 98.239 ± 0.003°
• β: 100.318 ± 0.003°
• γ: 117.635 ± 0.003°
• Cell volume: 673.18 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0703
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes