Information card for entry 7214290

Structure parameters

• Formula: C9 H11 F6 N3 O6 S2
• Calculated formula: C9 H11 F6 N3 O6 S2
• SMILES: O=C(O)CC[n+]1ccn(C)c1.S(=O)(=O)(N=S([O-])(=O)C(F)(F)F)C(F)(F)F
• Title of publication: Hydrogen bonds in the crystal structure of hydrophobic and hydrophilic COOH-functionalized imidazolium ionic liquids
• Authors of publication: Xuan, Xiao-Peng; Chang, Liang-Liang; Zhang, Heng; Wang, Na; Zhao, Yang
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 14
• Pages of publication: 3040
• a: 9.898 ± 0.005 Å
• b: 16.937 ± 0.008 Å
• c: 12.581 ± 0.005 Å
• α: 90°
• β: 127.51 ± 0.03°
• γ: 90°
• Cell volume: 1673 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0579
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No