Crystallography Open Database

Information card for entry 1548685

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Structure parameters

Chemical name	1,1-Dimethyl-3-[4-(trifluoromethyl)phenyl]urea
Formula	C10 H11 F3 N2 O
Calculated formula	C10 H11 F3 N2 O
SMILES	FC(F)(F)c1ccc(NC(=O)N(C)C)cc1
Title of publication	1,1-Dimethyl-3-[4-(trifluoromethyl)phenyl]urea
Authors of publication	El-Hiti, Gamal A.; Smith, Keith; Hegazy, Amany S.; Alshammari, Mohammed B.; Kariuki, Benson M.
Journal of publication	IUCrData
Year of publication	2018
Journal volume	3
Journal issue	1
Pages of publication	x180040
a	9.8152 ± 0.0003 Å
b	10.0783 ± 0.0002 Å
c	22.512 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	2226.9 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0563
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.1281
Weighted residual factors for all reflections included in the refinement	0.1393
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
205193 (current)	2018-01-13	cif/ hkl/ Adding structures of 1548685 via cif-deposit CGI script.	1548685.cif 1548685.hkl