Information card for entry 2101974

Structure parameters

• Chemical name: N-n-Tetradecyl N,N-Dimethyl Ammonio Acetic Acid Bromide
• Formula: C18 H38 Br N O2
• Calculated formula: C18 H38 Br N O2
• SMILES: [Br-].O=C(O)C[N+](C)(C)CCCCCCCCCCCCCC
• Title of publication: <i>N</i>-<i>n</i>-Alkyl <i>N,N</i>-dimethylammonioacetic acid bromides: the first complete series of crystal and molecular structure determinations of an amphiphilic compound with alkyl chain lengths <i>n</i>~=~1,..., 16
• Authors of publication: Rudert, Rainer; Schulz, Burkhard; Reck, Günter; Vollhardt, Dieter; Kriwanek, Jörg
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 1
• Pages of publication: 124 - 131
• a: 6.778 ± 0.004 Å
• b: 7.484 ± 0.001 Å
• c: 21.348 ± 0.005 Å
• α: 87.34 ± 0.02°
• β: 86.96 ± 0.03°
• γ: 79.04 ± 0.03°
• Cell volume: 1060.9 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0406
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for all reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.1013
• Goodness-of-fit parameter for all reflections: 0.97
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No