Crystallography Open Database

Information card for entry 2238632

Preview

Coordinates	2238632.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	[2-(1-Hydroxycyclohexyl)-2-(4-hydroxyphenyl)ethyl]dimethylammonium chloranilate ethyl acetate
Formula	C26 H35 Cl2 N O8
Calculated formula	C26 H35 Cl2 N O8
Title of publication	Desvenlafaxinium chloranilate ethyl acetate solvate
Authors of publication	Kaur, Manpreet; Jasinski, Jerry P.; Butcher, Ray J.; Yathirajan, H. S.; Byrappa, K.
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	10
Pages of publication	o1556 - o1557
a	11.1738 ± 0.0002 Å
b	9.39846 ± 0.00016 Å
c	13.6046 ± 0.0002 Å
α	90°
β	105.109 ± 0.002°
γ	90°
Cell volume	1379.32 ± 0.04 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123.3 ± 0.3 K
Number of distinct elements	5
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.0629
Residual factor for significantly intense reflections	0.0571
Weighted residual factors for significantly intense reflections	0.1511
Weighted residual factors for all reflections included in the refinement	0.1576
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176798 (current)	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238632.cif
89574	2013-11-06	cif/ Adding structures of 2238632 via cif-deposit CGI script.	2238632.cif