Crystallography Open Database

Information card for entry 1520251

1520250 << 1520251 >> 1520252

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Coordinates	1520251.cif
External links	PubChem

Structure parameters

Chemical name	N-[4-(trifluoromethyl)phenyl]acetamide
Formula	C9 H8 F3 N O
Calculated formula	C9 H8 F3 N O
SMILES	FC(F)(F)c1ccc(NC(=O)C)cc1
Title of publication	N-[4-(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	1384
a	9.663 ± 0.0003 Å
b	9.2888 ± 0.0002 Å
c	19.8221 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1779.19 ± 0.08 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0728
Residual factor for significantly intense reflections	0.0551
Weighted residual factors for significantly intense reflections	0.1389
Weighted residual factors for all reflections included in the refinement	0.1479
Goodness-of-fit parameter for all reflections included in the refinement	1.117
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
301777 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure.	1520251.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.	1520251.cif
137877	2015-06-04	cif/ Adding structures of 1520251 via cif-deposit CGI script.	1520251.cif