Information card for entry 2204145

Structure parameters

• Chemical name: 1-Carboxymethyl-3-hydroxypyridinium chloride‒3-hydroxypyridinium-1-acetate (1/1)
• Formula: C14 H15 Cl N2 O6
• Calculated formula: C14 H15 Cl N2 O6
• SMILES: [Cl-].[O-]C(=O)C[n+]1cccc(O)c1.O=C(O)C[n+]1cccc(O)c1
• Title of publication: 1-Carboxymethyl-3-hydroxypyridinium chloride‒3-hydroxypyridinium-1-acetate (1/1)
• Authors of publication: Zhao, Hui; Huo, Li-Hua; Gao, Shan; Zhang, Zhu-Yan; Zhao, Jing-Gui; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 9
• Pages of publication: o1501 - o1503
• a: 30.983 ± 0.006 Å
• b: 4.92 ± 0.001 Å
• c: 9.981 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1521.5 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes