Crystallography Open Database

Information card for entry 1520457

1520456 << 1520457 >> 1520458

Preview

Coordinates	1520457.cif
External links	PubChem

Structure parameters

Common name	(E)-4-fluoro-N-(3,4,5-trifluorobenzylidene)aniline
Chemical name	(E)-4-fluoro-N-(3,4,5-trifluorobenzylidene)aniline
Formula	C13 H7 F4 N
Calculated formula	C13 H7 F4 N
SMILES	Fc1ccc(/N=C/c2cc(F)c(F)c(F)c2)cc1
Title of publication	C13H6F5N
Authors of publication	Adler, Philip D. F.; Threlfall, Terence L.; Tizzard, Graham J.
Journal of publication	Crystal Structure Report Archive
Year of publication	2010
Pages of publication	1311
a	11.8955 ± 0.0003 Å
b	7.1235 ± 0.0002 Å
c	25.8183 ± 0.0006 Å
α	90°
β	101.693 ± 0.001°
γ	90°
Cell volume	2142.38 ± 0.1 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0856
Residual factor for significantly intense reflections	0.053
Weighted residual factors for significantly intense reflections	0.122
Weighted residual factors for all reflections included in the refinement	0.1422
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
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.	1520457.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.	1520457.cif
138972	2015-06-09	cif/ Adding structures of 1520457 via cif-deposit CGI script.	1520457.cif