Information card for entry 2212028

Structure parameters

• Formula: C9 H18 Br N O3
• Calculated formula: C9 H18 Br N O3
• SMILES: Oc1cc([n+](c(c1)C)CC)C.O.O.[Br-]
• Title of publication: 1-Ethyl-4-hydroxy-2,6-dimethylpyridinium bromide dihydrate
• Authors of publication: Seethalakshmi, T.; Manivannan, S.; Lynch, Daniel E.; Dhanuskodi, S.; Kaliannan, P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o599 - o601
• a: 10.5747 ± 0.0003 Å
• b: 8.0382 ± 0.0001 Å
• c: 15.0377 ± 0.0004 Å
• α: 90°
• β: 109.298 ± 0.001°
• γ: 90°
• Cell volume: 1206.41 ± 0.05 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0277
• Residual factor for significantly intense reflections: 0.0214
• Weighted residual factors for significantly intense reflections: 0.0477
• Weighted residual factors for all reflections included in the refinement: 0.052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes