Crystallography Open Database

Information card for entry 8104821

Preview

Coordinates	8104821.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	<i>para</i>-trifluoromethyl-aniline hemihydrate
Chemical name	<i>para</i>-trifluoromethyl-aniline hemihydrate
Formula	C14 H14 F6 N2 O
Calculated formula	C14 H14 F6 N2 O
Title of publication	The crystal structure of para-trifluoromethyl-aniline hemihydrate, C14H14F6N2O
Authors of publication	Hosten, Eric C.; Betz, Richard
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	2
Pages of publication	329 - 331
a	17.7552 ± 0.0012 Å
b	10.7574 ± 0.0009 Å
c	8.0207 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1532 ± 0.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0688
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.0997
Weighted residual factors for all reflections included in the refinement	0.1154
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
273869 (current)	2022-03-21	cif/ Adding structures of 8104821 via cif-deposit CGI script.	8104821.cif