Crystallography Open Database

Information card for entry 1519878

1519877 << 1519878 >> 1519879

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Coordinates	1519878.cif
External links	PubChem

Structure parameters

Chemical name	N-[2-(trifluoromethyl)phenyl]acetamide
Formula	C9 H8 F3 N O
Calculated formula	C9 H8 F3 N O
SMILES	c1(c(cccc1)C(F)(F)F)NC(=O)C
Title of publication	N-[2-(trifluoromethyl)phenyl]acetamide
Authors of publication	Coles, Susanne L.; Threlfall, Terry L.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2008
Pages of publication	1366
a	4.7821 ± 0.0004 Å
b	13.417 ± 0.0016 Å
c	13.9793 ± 0.0015 Å
α	90°
β	92.527 ± 0.007°
γ	90°
Cell volume	896.06 ± 0.16 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
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	0.1021
Residual factor for significantly intense reflections	0.0663
Weighted residual factors for significantly intense reflections	0.126
Weighted residual factors for all reflections included in the refinement	0.1394
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1519878.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1519878.cif
137211	2015-05-22	cif/ Adding structures of 1519878 via cif-deposit CGI script.	1519878.cif