Information card for entry 2210823

Structure parameters

• Common name: 4-Carboxypyridinium hydrogen chloranilate monohydrate
• Chemical name: 4-Carboxypyridinium 2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate monohydrate
• Formula: C12 H9 Cl2 N O7
• Calculated formula: C12 H9 Cl2 N O7
• SMILES: ClC1=C(O)C(=O)C(Cl)=C([O-])C1=O.OC(=O)c1cc[nH+]cc1.O
• Title of publication: 4-Carboxypyridinium hydrogen chloranilate monohydrate
• Authors of publication: Gotoh, Kazuma; Tabuchi, Youhei; Akashi, Haruo; Ishida, Hiroyuki
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4420 - o4421
• a: 12.9472 ± 0.0003 Å
• b: 7.7206 ± 0.0002 Å
• c: 13.8128 ± 0.0003 Å
• α: 90°
• β: 93.4766 ± 0.0011°
• γ: 90°
• Cell volume: 1378.19 ± 0.06 ų
• Cell temperature: 298 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes