Information card for entry 2212477

Structure parameters

• Chemical name: 2-Carboxy-4-(hydroxymethyl)pyridinium chloride hemihydrate
• Formula: C7 H9 Cl N O3.5
• Calculated formula: C7 H9 Cl N O3.5
• SMILES: OC(=O)c1[nH+]ccc(c1)CO.[Cl-].O
• Title of publication: 2-Carboxy-4-(hydroxymethyl)pyridinium chloride hemihydrate
• Authors of publication: Chrzanowski, Lars S. von; Lutz, Martin; Spek, Anthony L.; McDonald, Aidan R.; Klink, Gerard P. M. van; Koten, Gerard van
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1121 - o1122
• a: 8.1935 ± 0.0004 Å
• b: 13.5699 ± 0.0006 Å
• c: 15.5198 ± 0.0015 Å
• α: 90°
• β: 98.99 ± 0.003°
• γ: 90°
• Cell volume: 1704.4 ± 0.2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.042
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes