Information card for entry 2242750

Structure parameters

• Chemical name: 2-{[2,8-Bis(trifluoromethyl)quinolin-4-yl](hydroxy)methyl}piperidin-1-ium trichloroacetate
• Formula: C19 H17 Cl3 F6 N2 O3
• Calculated formula: C19 H17 Cl3 F6 N2 O3
• SMILES: FC(F)(F)c1nc2c(c(c1)[C@H](O)[C@@H]1[NH2+]CCCC1)cccc2C(F)(F)F.ClC(Cl)(Cl)C(=O)[O-].FC(F)(F)c1nc2c(c(c1)[C@@H](O)[C@H]1[NH2+]CCCC1)cccc2C(F)(F)F.ClC(Cl)(Cl)C(=O)[O-]
• Title of publication: 2-{[2,8-Bis(trifluoromethyl)quinolin-4-yl](hydroxy)methyl}piperidin-1-ium trichloroacetate: crystal structure and Hirshfeld surface analysis
• Authors of publication: Wardell, James L.; Jotani, Mukesh M.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 12
• Pages of publication: 1851 - 1856
• a: 6.8087 ± 0.0002 Å
• b: 11.8568 ± 0.0005 Å
• c: 15.2562 ± 0.0006 Å
• α: 67.473 ± 0.002°
• β: 81.663 ± 0.002°
• γ: 89.824 ± 0.003°
• Cell volume: 1123.77 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0672
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes