Information card for entry 1505091

Structure parameters

• Formula: C9 H17 Br N2 O2
• Calculated formula: C9 H17 Br N2 O2
• SMILES: [Br-].O(CC[n+]1cn(cc1)C)CCOC
• Title of publication: Revisiting ether-derivatized imidazolium-based ionic liquids.
• Authors of publication: Fei, Zhaofu; Ang, Wee Han; Zhao, Dongbin; Scopelliti, Rosario; Zvereva, Elena E.; Katsyuba, Sergey A.; Dyson, Paul J.
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2007
• Journal volume: 111
• Journal issue: 34
• Pages of publication: 10095 - 10108
• a: 7.155 ± 0.0012 Å
• b: 14.609 ± 0.003 Å
• c: 11.88 ± 0.003 Å
• α: 90°
• β: 105.698 ± 0.016°
• γ: 90°
• Cell volume: 1195.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0985
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1207
• Weighted residual factors for all reflections included in the refinement: 0.1378
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No