Information card for entry 1569845

Structure parameters

• Formula: C16 H36 Br O4 P
• Calculated formula: C16 H36 Br O4 P
• SMILES: C(CCOC)[P+](CCCOC)(CCCOC)CCCOC.[Br-]
• Title of publication: Room temperature ionic liquids with two symmetric ions.
• Authors of publication: Rauber, Daniel; Philippi, Frederik; Schroeder, Daniel; Morgenstern, Bernd; White, Andrew J. P.; Jochum, Marlon; Welton, Tom; Kay, Christopher W. M.
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 37
• Pages of publication: 10340 - 10346
• a: 22.679 ± 0.0012 Å
• b: 5.6876 ± 0.0003 Å
• c: 8.1653 ± 0.0004 Å
• α: 90°
• β: 99.864 ± 0.005°
• γ: 90°
• Cell volume: 1037.66 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0219
• Residual factor for significantly intense reflections: 0.0205
• Weighted residual factors for significantly intense reflections: 0.0471
• Weighted residual factors for all reflections included in the refinement: 0.0479
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No