Information card for entry 2234745

Structure parameters

• Chemical name: 4-(3-Carboxyphenyl)pyridinium nitrate
• Formula: C12 H10 N2 O5
• Calculated formula: C12 H10 N2 O5
• SMILES: [nH+]1ccc(c2cc(C(=O)O)ccc2)cc1.O=N(=O)[O-]
• Title of publication: 4-(3-Carboxyphenyl)pyridinium nitrate
• Authors of publication: Tang, Long; Wu, Ya-Pan; Fu, Feng; Zhang, Zhu-Lian; Guo, Hai-Kang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1322
• a: 5.2545 ± 0.0011 Å
• b: 7.0617 ± 0.0014 Å
• c: 16.469 ± 0.003 Å
• α: 97.39 ± 0.03°
• β: 92.96 ± 0.05°
• γ: 106.05 ± 0.03°
• Cell volume: 580 ± 0.2 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: 0.0773
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes