Information card for entry 7214130

Structure parameters

• Formula: C19 H25 Br N2 S
• Calculated formula: C19 H25 Br N2 S
• SMILES: [Br-].S(C(=[NH+][C@H](c1ccccc1)C)N[C@H](c1ccccc1)C)CC
• 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: 12.0601 ± 0.0008 Å
• b: 12.5854 ± 0.0003 Å
• c: 12.9527 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1965.98 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0306
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for significantly intense reflections: 0.0407
• Weighted residual factors for all reflections included in the refinement: 0.0428
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No