Information card for entry 2222690

Structure parameters

• Chemical name: 3-Dodecyloxy-2-hydroxy-<i>N</i>,<i>N</i>,<i>N</i>-trimethylpropan-1-aminium bromide
• Formula: C18 H40 Br N O2
• Calculated formula: C18 H40 Br N O2
• SMILES: [Br-].[N+](C[C@H](O)COCCCCCCCCCCCC)(C)(C)C
• Title of publication: 3-Dodecyloxy-2-hydroxy-<i>N</i>,<i>N</i>,<i>N</i>-trimethylpropan-1-aminium bromide
• Authors of publication: Fu, Shizhou; Wei, Zengbin; Wei, Xilian; Wu, Tao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o1836
• a: 6.0476 ± 0.0011 Å
• b: 7.537 ± 0.0012 Å
• c: 24.87 ± 0.002 Å
• α: 90°
• β: 94.974 ± 0.001°
• γ: 90°
• Cell volume: 1129.3 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1379
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.1307
• Weighted residual factors for all reflections included in the refinement: 0.1577
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes