Information card for entry 3500093

Structure parameters

• Common name: tributylbenzylammonium bromide
• Chemical name: N-benzyl-N,N-dibutylbutan-1-aminium bromide
• Formula: C19 H34 Br N
• Calculated formula: C19 H34 Br N
• SMILES: [N+](Cc1ccccc1)(CCCC)(CCCC)CCCC.[Br-]
• Title of publication: Tributylbenzylammonium bromide
• Authors of publication: Thierry Maris
• Journal of publication: Personal communication to COD
• Year of publication: 2020
• a: 11.5313 ± 0.0009 Å
• b: 13.1325 ± 0.001 Å
• c: 14.2336 ± 0.0011 Å
• α: 82.52 ± 0.004°
• β: 67.38 ± 0.003°
• γ: 80.662 ± 0.003°
• Cell volume: 1957.8 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.137
• Weighted residual factors for all reflections included in the refinement: 0.1414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes