Information card for entry 2013609

Structure parameters

• Chemical name: Benzyltripropylammonium bromide
• Formula: C16 H28 Br N
• Calculated formula: C16 H28 Br N
• SMILES: [Br-].[N+](CCC)(CCC)(CCC)Cc1ccccc1
• Title of publication: Benzyltripropylammonium bromide: a structure in polar space group <i>P</i>4~2~<i>bc</i>
• Authors of publication: Hodorowicz, Maciej A.; Czapkiewicz, Jan; Stadnicka, Katarzyna
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 10
• Pages of publication: o547 - o549
• a: 22.4411 ± 0.0004 Å
• b: 22.4411 ± 0.0004 Å
• c: 13.3749 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6735.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 106
• Hermann-Mauguin space group symbol: P 42 b c
• Hall space group symbol: P 4c -2ab
• Residual factor for all reflections: 0.062
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes