Information card for entry 7227367

Structure parameters

• Chemical name: dodecyltrimethylphosphonium bromide
• Formula: C15 H34 Br P
• Calculated formula: C15 H34 Br P
• SMILES: [Br-].[P+](CCCCCCCCCCCC)(C)(C)C
• Title of publication: Crystalline structure and thermotropic behavior of alkyltrimethylphosphonium amphiphiles.
• Authors of publication: Gamarra, Ana; Urpí, Lourdes; Martínez de Ilarduya, Antxon; Muñoz-Guerra, Sebastián
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 6
• Pages of publication: 4370 - 4382
• a: 18.2906 ± 0.001 Å
• b: 7.9655 ± 0.0004 Å
• c: 12.6721 ± 0.0007 Å
• α: 90°
• β: 93.119 ± 0.002°
• γ: 90°
• Cell volume: 1843.51 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.048
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.0814
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No