Information card for entry 2101972

Structure parameters

• Chemical name: N-n-Heptyl N,N-Dimethyl Ammonio Acetic Acid Bromide
• Formula: C11 H24 Br N O2
• Calculated formula: C11 H24 Br N O2
• SMILES: [Br-].OC(=O)C[N+](CCCCCCC)(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: 6.872 ± 0.002 Å
• b: 7.519 ± 0.001 Å
• c: 14.107 ± 0.001 Å
• α: 85.59 ± 0.01°
• β: 87.2 ± 0.02°
• γ: 81.44 ± 0.02°
• Cell volume: 718.1 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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 significantly intense reflections: 0.065
• Weighted residual factors for all reflections included in the refinement: 0.069
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No