Information card for entry 4024378

Structure parameters

• Chemical name: carboxymethyl-tri-n-tetradecylphosphonium bromide
• Formula: C44 H90 Br O2 P
• Calculated formula: C44 H90 Br O2 P
• SMILES: [Br-].[P+](CC(=O)O)(CCCCCCCCCCCCCC)(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC
• Title of publication: Design Criteria for Ionic Liquid Crystalline Phases of Phosphonium Salts with Three Equivalent Longn-Alkyl Chains
• Authors of publication: Kefeng Ma; Kwang-Ming Lee; Liliya Minkova; Richard G. Weiss
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 2088 - 2098
• a: 22.004 ± 0.012 Å
• b: 14.111 ± 0.008 Å
• c: 15.11 ± 0.008 Å
• α: 90°
• β: 100.015 ± 0.01°
• γ: 90°
• Cell volume: 4620 ± 4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.3876
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1709
• Goodness-of-fit parameter for all reflections included in the refinement: 0.551
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No