Crystallography Open Database

Information card for entry 2239022

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Structure parameters

Common name	Flupentixol tartrate
Chemical name	1-(2-Hydroxyethyl)-4-{3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl}piperazin-1-ium 3-carboxy-2,3-dihydroxypropionate
Formula	C27 H31 F3 N2 O7 S
Calculated formula	C27 H31 F3 N2 O7 S
Title of publication	Flupentixol tartrate
Authors of publication	Yamuna, Thammarse S.; Kaur, Manpreet; Anderson, Brian J.; Jasinski, Jerry P.; Yathirajan, H.S.
Journal of publication	Acta Crystallographica Section E
Year of publication	2014
Journal volume	70
Journal issue	2
Pages of publication	o206 - o207
a	9.9239 ± 0.0003 Å
b	9.1968 ± 0.0003 Å
c	30.0099 ± 0.0008 Å
α	90°
β	96.617 ± 0.003°
γ	90°
Cell volume	2720.7 ± 0.14 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0937
Residual factor for significantly intense reflections	0.0779
Weighted residual factors for significantly intense reflections	0.196
Weighted residual factors for all reflections included in the refinement	0.2057
Goodness-of-fit parameter for all reflections included in the refinement	1.094
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

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