Information card for entry 2101973

Structure parameters

• Chemical name: N,N-Trimethyl Ammonio Acetic Acid Bromide
• Formula: C5 H12 Br N O2
• Calculated formula: C5 H12 Br N O2
• SMILES: [Br-].O=C(O)C[N+](C)(C)C
• 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: 7.613 ± 0.001 Å
• b: 9.236 ± 0.003 Å
• c: 11.853 ± 0.004 Å
• α: 90°
• β: 98.08 ± 0.02°
• γ: 90°
• Cell volume: 825.2 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0337
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for all reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections: 0.796
• Goodness-of-fit parameter for all reflections included in the refinement: 0.757
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes