Information card for entry 2238060

Structure parameters

• Chemical name: 4-Hydroxy-1,2,6-trimethylpyridinium bromide monohydrate
• Formula: C8 H14 Br N O2
• Calculated formula: C8 H14 Br N O2
• SMILES: [Br-].Oc1cc([n+](c(c1)C)C)C.O
• Title of publication: 4-Hydroxy-1,2,6-trimethylpyridinium bromide 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: o941 - o942
• a: 8.4796 ± 0.0004 Å
• b: 8.5874 ± 0.0006 Å
• c: 13.8479 ± 0.0009 Å
• α: 90°
• β: 99.504 ± 0.004°
• γ: 90°
• Cell volume: 994.53 ± 0.11 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: 0.0388
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0525
• Weighted residual factors for all reflections included in the refinement: 0.0561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes