Information card for entry 2220180

Structure parameters

• Chemical name: 1-Tetradecylpyridinium bromide monohydrate
• Formula: C19 H36 Br N O
• Calculated formula: C19 H36 Br N O
• SMILES: [n+]1(ccccc1)CCCCCCCCCCCCCC.O.[Br-]
• Title of publication: 1-Tetradecylpyridinium bromide monohydrate
• Authors of publication: Jordan, Deborah K.; Kitchen, Jonathan A.; Hegh, Dylan Y.; Brooker, Sally; Tan, Eng Wui
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2457
• a: 5.5061 ± 0.0013 Å
• b: 7.4731 ± 0.0018 Å
• c: 25.039 ± 0.007 Å
• α: 83.464 ± 0.015°
• β: 85.196 ± 0.014°
• γ: 79.439 ± 0.014°
• Cell volume: 1004.2 ± 0.4 ų
• Cell temperature: 92 ± 2 K
• Ambient diffraction temperature: 92 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0387
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0706
• Weighted residual factors for all reflections included in the refinement: 0.0744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes