Information card for entry 8105821

Structure parameters

• Formula: C19 H17 F9 N2 O3
• Calculated formula: C19 H17 F9 N2 O3
• SMILES: FC(F)(F)c1nc2c(c(c1)[C@@H](O)[C@H]1[NH2+]CCCC1)cccc2C(F)(F)F.FC(F)(F)C(=O)[O-].FC(F)(F)c1nc2c(c(c1)[C@H](O)[C@@H]1[NH2+]CCCC1)cccc2C(F)(F)F.FC(F)(F)C(=O)[O-]
• Title of publication: Crystal structure of 2-((2,8-bis(trifluoromethyl)quinolin-4-yl)(hydroxy)methyl)piperidin-1-ium trifluoroacetate, [C17H17F6N2O][C2F3O2]
• Authors of publication: Wardell, James L.; Tiekink, Edward R.T.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 234
• Journal issue: 4
• Pages of publication: 687 - 689
• a: 7.9873 ± 0.0001 Å
• b: 11.0534 ± 0.0002 Å
• c: 13.238 ± 0.0003 Å
• α: 105.617 ± 0.001°
• β: 102.189 ± 0.001°
• γ: 106.075 ± 0.001°
• Cell volume: 1028.76 ± 0.03 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No