Information card for entry 2225157

Structure parameters

• Chemical name: 2-(Dihydroxymethyl)pyridinium chloride
• Formula: C6 H8 Cl N O2
• Calculated formula: C6 H8 Cl N O2
• SMILES: c1(cccc[nH+]1)C(O)O.[Cl-]
• Title of publication: 2-(Dihydroxymethyl)pyridinium chloride
• Authors of publication: Qian, Hui-Fen; Huang, Wei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o695
• a: 4.6879 ± 0.0007 Å
• b: 15.557 ± 0.002 Å
• c: 10.1199 ± 0.0014 Å
• α: 90°
• β: 91.181 ± 0.002°
• γ: 90°
• Cell volume: 737.88 ± 0.18 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 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: 0.0658
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0653
• Weighted residual factors for all reflections included in the refinement: 0.0747
• Goodness-of-fit parameter for all reflections included in the refinement: 0.885
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes