Information card for entry 2242515

Structure parameters

• Chemical name: 2-{[2,8-Bis(trifluoromethyl)quinolin-4-yl](hydroxy)methyl}piperidin-1-ium chlorodifluoroacetate
• Formula: C19 H17 Cl F8 N2 O3
• Calculated formula: C19 H17 Cl F8 N2 O3
• SMILES: FC(F)(F)c1nc2c(c(c1)[C@@H](O)[C@H]1[NH2+]CCCC1)cccc2C(F)(F)F.C(=O)(C(Cl)(F)F)[O-].FC(F)(F)c1nc2c(c(c1)[C@H](O)[C@@H]1[NH2+]CCCC1)cccc2C(F)(F)F.C(=O)(C(Cl)(F)F)[O-]
• Title of publication: Racemic mefloquinium chlorodifluoroacetate: crystal structure and Hirshfeld surface analysis
• Authors of publication: Wardell, James L.; Wardell, Solange M. S. V.; Jotani, Mukesh M.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 7
• Pages of publication: 895 - 900
• a: 14.4535 ± 0.0004 Å
• b: 6.3387 ± 0.0002 Å
• c: 23.904 ± 0.0008 Å
• α: 90°
• β: 104.214 ± 0.002°
• γ: 90°
• Cell volume: 2122.95 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0846
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1247
• Weighted residual factors for all reflections included in the refinement: 0.1419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes