Crystallography Open Database

Information card for entry 1520371

1520370 << 1520371 >> 1520372

Preview

Coordinates	1520371.cif
External links	PubChem

Structure parameters

Formula	C6 H3 Cl F3 N O
Calculated formula	C6 H3 Cl F3 N O
SMILES	c1c(cc(c(=O)[nH]1)Cl)C(F)(F)F
Title of publication	C6H3ClF3NO
Authors of publication	Taylor, P. G.; Callear, Samantha K.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2009
Pages of publication	700
a	10.8836 ± 0.0011 Å
b	8.4697 ± 0.0009 Å
c	7.9738 ± 0.0007 Å
α	90°
β	102.651 ± 0.006°
γ	90°
Cell volume	717.19 ± 0.12 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
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	0.0826
Residual factor for significantly intense reflections	0.0513
Weighted residual factors for significantly intense reflections	0.1158
Weighted residual factors for all reflections included in the refinement	0.129
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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.	1520371.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.	1520371.cif
138374	2015-06-05	cif/ Adding structures of 1520371 via cif-deposit CGI script.	1520371.cif