Crystallography Open Database

Information card for entry 1520465

1520464 << 1520465 >> 1520466

Preview

Coordinates	1520465.cif
External links	PubChem

Structure parameters

Chemical name	N-[4-(trifluoromethoxy)phenyl]acetamide
Formula	C9 H8 F3 N O2
Calculated formula	C9 H8 F3 N O2
SMILES	FC(F)(F)Oc1ccc(NC(=O)C)cc1
Title of publication	N-[4-(trifluoromethoxy)phenyl]acetamide
Authors of publication	Coles, Susanne L.; Threlfall, Terry L.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2010
Pages of publication	1400
a	4.4884 ± 0.0005 Å
b	22.168 ± 0.003 Å
c	9.5284 ± 0.0013 Å
α	90°
β	90.048 ± 0.007°
γ	90°
Cell volume	948.1 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0707
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1082
Weighted residual factors for all reflections included in the refinement	0.1211
Goodness-of-fit parameter for all reflections included in the refinement	1.144
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.	1520465.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.	1520465.cif
138980	2015-06-09	cif/ Adding structures of 1520465 via cif-deposit CGI script.	1520465.cif