Information card for entry 2221214

Structure parameters

• Chemical name: 2-Carboxypyridinium hydrogen chloranilate
• Formula: C12 H7 Cl2 N O6
• Calculated formula: C12 H7 Cl2 N O6
• SMILES: ClC1=C(O)C(=O)C(Cl)=C([O-])C1=O.O=C(O)c1[nH+]cccc1
• Title of publication: 2-Carboxypyridinium hydrogen chloranilate
• Authors of publication: Gotoh, Kazuma; Nagoshi, Hirokazu; Ishida, Hiroyuki
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 3
• Pages of publication: o614
• a: 9.4166 ± 0.0008 Å
• b: 19.69 ± 0.0016 Å
• c: 6.7089 ± 0.0006 Å
• α: 90°
• β: 99.043 ± 0.003°
• γ: 90°
• Cell volume: 1228.46 ± 0.18 ų
• Cell temperature: 103 ± 1 K
• Number of distinct elements: 5
• 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: 0.073
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes