Information card for entry 2237864

Structure parameters

• Chemical name: 4-Hydroxy-1,2,6-trimethylpyridinium chloride monohydrate
• Formula: C8 H14 Cl N O2
• Calculated formula: C8 H14 Cl N O2
• SMILES: [Cl-].Oc1cc([n+](c(c1)C)C)C.O
• Title of publication: 4-Hydroxy-1,2,6-trimethylpyridinium chloride monohydrate
• Authors of publication: Seethalakshmi, T.; Manivannan, S.; Dhanuskodi, S.; Lynch, Daniel E.; Thamotharan, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 6
• Pages of publication: o835 - o836
• a: 8.2548 ± 0.0011 Å
• b: 8.4781 ± 0.0009 Å
• c: 13.6714 ± 0.0018 Å
• α: 90°
• β: 99.064 ± 0.006°
• γ: 90°
• Cell volume: 944.8 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0883
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1521
• Weighted residual factors for all reflections included in the refinement: 0.1742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes