Information card for entry 1544585

Structure parameters

• Chemical name: 4-Methylpyridinium 2-carboxy-6-nitrobenzoate
• Formula: C14 H12 N2 O6
• Calculated formula: C14 H12 N2 O6
• SMILES: c1(cccc(c1C(=O)[O-])C(=O)O)N(=O)=O.c1cc(cc[nH+]1)C
• Title of publication: 4-Methylpyridinium 2-carboxy-6-nitrobenzoate
• Authors of publication: Devi, S. Reena; Kalaiyarasi, S.; Akilan, R.; Kumar, R. Mohan; Chakkaravarthi, G.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 11
• Pages of publication: x161803
• a: 7.683 ± 0.005 Å
• b: 17.309 ± 0.006 Å
• c: 11.172 ± 0.005 Å
• α: 90°
• β: 109.26 ± 0.005°
• γ: 90°
• Cell volume: 1402.6 ± 1.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1051
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1276
• Weighted residual factors for all reflections included in the refinement: 0.1527
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes