Information card for entry 7051615

Structure parameters

• Common name: 1-hexadecylyridinium acesulfame
• Formula: C25 H42 N2 O4 S
• Calculated formula: C25 H42 N2 O4 S
• SMILES: [n+]1(ccccc1)CCCCCCCCCCCCCCCC.N1=S([O-])(=O)OC(=CC1=O)C
• Title of publication: Ionic liquids with dual biological function: sweet and anti-microbial, hydrophobic quaternary ammonium-based salts
• Authors of publication: Hough-Troutman, Whitney L.; Smiglak, Marcin; Griffin, Scott; Matthew Reichert, W.; Mirska, Ilona; Jodynis-Liebert, Jadwiga; Adamska, Teresa; Nawrot, Jan; Stasiewicz, Monika; Rogers, Robin D.; Pernak, Juliusz
• Journal of publication: New Journal of Chemistry
• Year of publication: 2009
• Journal volume: 33
• Journal issue: 1
• Pages of publication: 26
• a: 7.921 ± 0.003 Å
• b: 13.374 ± 0.005 Å
• c: 25.689 ± 0.01 Å
• α: 76.755 ± 0.007°
• β: 82.225 ± 0.007°
• γ: 89.26 ± 0.007°
• Cell volume: 2624.2 ± 1.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0641
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1411
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No