Information card for entry 7051614

Structure parameters

• Formula: C21 H28 N2 O5 S
• Calculated formula: C21 H28 N2 O5 S
• SMILES: S1(=O)([O-])=NC(=O)c2ccccc12.O(C[n+]1cccc(O)c1)CCCCCCCC
• 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: 8.1626 ± 0.0015 Å
• b: 8.7141 ± 0.0016 Å
• c: 16.756 ± 0.003 Å
• α: 81.872 ± 0.003°
• β: 80.78 ± 0.003°
• γ: 62.85 ± 0.003°
• Cell volume: 1043.7 ± 0.3 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: 0.0472
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No