Crystallography Open Database

Information card for entry 4118082

Preview

Coordinates	4118082.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	flufenamic acid
Chemical name	2-[[3-(trifluoromethyl)phenyl]amino]benzoic acid
Formula	C14 H10 F3 N O2
Calculated formula	C14 H10 F3 N O2
SMILES	FC(F)(F)c1cc(Nc2c(C(=O)O)cccc2)ccc1
Title of publication	Nonamorphism in Flufenamic Acid and a New Record for a Polymorphic Compound with Solved Structures
Authors of publication	Vilmalí López-Mejías; Jeff W. Kampf; Adam J. Matzger
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	9872 - 9875
a	26.6592 ± 0.0019 Å
b	7.9007 ± 0.0002 Å
c	23.243 ± 0.0006 Å
α	90°
β	94.084 ± 0.007°
γ	90°
Cell volume	4883.2 ± 0.4 Å³
Cell temperature	95 ± 2 K
Ambient diffraction temperature	95 ± 2 K
Number of distinct elements	5
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	0.109
Residual factor for significantly intense reflections	0.0727
Weighted residual factors for significantly intense reflections	0.2013
Weighted residual factors for all reflections included in the refinement	0.267
Goodness-of-fit parameter for all reflections included in the refinement	1.108
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178951 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/80.	4118082.cif
75227	2013-03-08	cif/ Adding structures of 4118082 via cif-deposit CGI script.	4118082.cif