Information card for entry 7203399

Structure parameters

• Common name: benzethonium nitrate
• Formula: C27 H42 N2 O5
• Calculated formula: C27 H42 N2 O5
• SMILES: O(CC[N+](C)(C)Cc1ccccc1)CCOc1ccc(cc1)C(C)(C)CC(C)(C)C.O=N(=O)[O-]
• Title of publication: Long alkyl chain quaternary ammonium-based ionic liquids and potential applications
• Authors of publication: Pernak, Juliusz; Smiglak, Marcin; Griffin, Scott T.; Hough, Whitney L.; Wilson, Timothy B.; Pernak, Anna; Zabielska-Matejuk, Jadwiga; Fojutowski, Andrzej; Kita, Kazimierz; Rogers, Robin D.
• Journal of publication: Green Chemistry
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 9
• Pages of publication: 798
• a: 7.936 ± 0.003 Å
• b: 10.048 ± 0.004 Å
• c: 17.864 ± 0.007 Å
• α: 91.753 ± 0.008°
• β: 102.116 ± 0.007°
• γ: 106.858 ± 0.007°
• Cell volume: 1326.5 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1503
• Residual factor for significantly intense reflections: 0.1123
• Weighted residual factors for significantly intense reflections: 0.3193
• Weighted residual factors for all reflections included in the refinement: 0.3388
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No