Information card for entry 7214129

Structure parameters

• Formula: C21 H29 F6 N2 P S
• Calculated formula: C21 H29 F6 N2 P S
• SMILES: S(C(=[NH+][C@@H](C)c1ccccc1)N[C@H](c1ccccc1)C)CCCC.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Novel chiral ionic liquids: physicochemical properties and investigation of the internal rotameric behaviour in the neat system.
• Authors of publication: Foreiter, Magdalena B.; Gunaratne, H. Q. Nimal; Nockemann, Peter; Seddon, Kenneth R.; Srinivasan, Geetha
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 3
• Pages of publication: 1208 - 1226
• a: 8.459 ± 0.003 Å
• b: 15.354 ± 0.006 Å
• c: 8.964 ± 0.003 Å
• α: 90°
• β: 94.69 ± 0.012°
• γ: 90°
• Cell volume: 1160.3 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0656
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.1692
• Weighted residual factors for all reflections included in the refinement: 0.1695
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No