Crystallography Open Database

Information card for entry 2243018

Preview

Coordinates	2243018.cif
Structure factors	2243018.hkl
Original IUCr paper	HTML

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 Å³
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 F_obs	Yes

Version history

Revision	Date	Message	Files
217011 (current)	2019-07-13	cif/ hkl/ Adding structures of 2243018 via cif-deposit CGI script.	2243018.cif 2243018.hkl