Information card for entry 2226274

Structure parameters

• Chemical name: 3,5-Dicarboxy-2,6-dimethylpyridinium chloride dihydrate
• Formula: C9 H14 Cl N O6
• Calculated formula: C9 H14 Cl N O6
• SMILES: c1(c(C)[nH+]c(c(C(=O)O)c1)C)C(=O)O.[Cl-].O.O
• Title of publication: 3,5-Dicarboxy-2,6-dimethylpyridinium chloride dihydrate
• Authors of publication: Yao, Ji-Yuan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1365
• a: 8.2301 ± 0.001 Å
• b: 10.7825 ± 0.001 Å
• c: 13.882 ± 0.002 Å
• α: 90°
• β: 98.11 ± 0.03°
• γ: 90°
• Cell volume: 1219.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes