Information card for entry 2101971

Structure parameters

• Chemical name: N-n-Hexyl N,N-Dimethyl Ammonio Acetic Acid Bromide
• Formula: C10 H22 Br N O2
• Calculated formula: C10 Br N O2
• SMILES: [Br-].OC(=O)C[N+](C)(C)CCCCCC
• 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: 6.739 ± 0.006 Å
• b: 7.525 ± 0.002 Å
• c: 13.67 ± 0.02 Å
• α: 85.61 ± 0.06°
• β: 86.18 ± 0.09°
• γ: 79.81 ± 0.04°
• Cell volume: 679.3 ± 1.2 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: 0.387
• Residual factor for significantly intense reflections: 0.3871
• Weighted residual factors for all reflections: 0.7018
• Weighted residual factors for all reflections included in the refinement: 0.7018
• Goodness-of-fit parameter for all reflections: 7.801
• Goodness-of-fit parameter for all reflections included in the refinement: 7.807
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No