Crystallography Open Database

Information card for entry 4118079

Preview

Coordinates	4118079.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	17.0047 ± 0.0014 Å
b	17.887 ± 0.0014 Å
c	19.1941 ± 0.0015 Å
α	81.321 ± 0.007°
β	89.58 ± 0.006°
γ	78.56 ± 0.007°
Cell volume	5655.1 ± 0.8 Å³
Cell temperature	85 ± 2 K
Ambient diffraction temperature	85 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2977
Residual factor for significantly intense reflections	0.1967
Weighted residual factors for significantly intense reflections	0.3801
Weighted residual factors for all reflections included in the refinement	0.4404
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	1.54178 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.	4118079.cif
174394	2016-01-12	cif/4 Fixing some Z values and formulae	4118079.cif
75224	2013-03-08	cif/ Adding structures of 4118079 via cif-deposit CGI script.	4118079.cif