Information card for entry 2241232

Structure parameters

• Common name: 2-Methylpyridinium picrate
• Chemical name: 2-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.c1(cccc[nH+]1)C
• Title of publication: Crystal structure of a second triclinic polymorph of 2-methylpyridinium picrate
• Authors of publication: Gomathi, Jeganathan; Kalaivani, Doraisamyraja
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 11
• Pages of publication: o848 - o849
• a: 8.1524 ± 0.0004 Å
• b: 11.8809 ± 0.0006 Å
• c: 14.6377 ± 0.0009 Å
• α: 102.077 ± 0.003°
• β: 90.001 ± 0.003°
• γ: 100.692 ± 0.003°
• Cell volume: 1361.21 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0889
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1276
• Weighted residual factors for all reflections included in the refinement: 0.1585
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes