Crystallography Open Database

Information card for entry 1520458

1520457 << 1520458 >> 1520459

Preview

Coordinates	1520458.cif
External links	PubChem

Structure parameters

Common name	(E)-N-(2,4-difluorobenzylidene)-2,3,6-trifluoroaniline
Chemical name	(E)-N-(2,4-difluorobenzylidene)-2,3,6-trifluoroaniline
Formula	C13 H6 F5 N
Calculated formula	C13 H6 F5 N
SMILES	Fc1ccc(/C=N/c2cc(F)cc(F)c2F)c(F)c1
Title of publication	C13H6F5N
Authors of publication	Adler, Philip D. F.; Threlfall, Terence L.; Tizzard, Graham J.; Coles, Simon J.
Journal of publication	Crystal Structure Report Archive
Year of publication	2010
Pages of publication	1313
a	26.11 ± 0.002 Å
b	7.3243 ± 0.0005 Å
c	36.66 ± 0.003 Å
α	90°
β	110.593 ± 0.005°
γ	90°
Cell volume	6562.8 ± 0.9 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.2764
Residual factor for significantly intense reflections	0.0746
Weighted residual factors for significantly intense reflections	0.0994
Weighted residual factors for all reflections included in the refinement	0.1446
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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.	1520458.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.	1520458.cif
138973	2015-06-09	cif/ Adding structures of 1520458 via cif-deposit CGI script.	1520458.cif