Information card for entry 2243018

Structure parameters

• Common name: Bis(mefloquinium) butanedioate ethanol monosolvate
• Chemical name: 2-{[2,8-Bis(trifluoromethyl)quinolin-4-yl](hydroxy)methyl}piperidin-1-ium butanedioate ethanol monosolvate
• Formula: C40 H44 F12 N4 O7
• Calculated formula: C40 H44 F12 N4 O7
• SMILES: FC(F)(F)c1nc2c(c(c1)[C@H](O)[C@@H]1[NH2+]CCCC1)cccc2C(F)(F)F.FC(F)(F)c1nc2c(c(c1)[C@@H](O)[C@H]1[NH2+]CCCC1)cccc2C(F)(F)F.O=C([O-])CCC(=O)[O-].OCC
• Title of publication: Bis(mefloquinium) butanedioate ethanol monosolvate: 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: 2019
• Journal volume: 75
• Journal issue: 8
• Pages of publication: 1162 - 1168
• a: 10.0405 ± 0.0002 Å
• b: 14.6482 ± 0.0004 Å
• c: 14.6547 ± 0.0004 Å
• α: 100.745 ± 0.001°
• β: 93.83 ± 0.002°
• γ: 98.497 ± 0.002°
• Cell volume: 2084.42 ± 0.09 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: 0.1166
• Residual factor for significantly intense reflections: 0.0741
• Weighted residual factors for significantly intense reflections: 0.1561
• Weighted residual factors for all reflections included in the refinement: 0.1797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes