Crystallography Open Database

Information card for entry 4118081

Preview

Coordinates	4118081.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
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	8.7589 ± 0.0002 Å
b	11.6629 ± 0.0003 Å
c	20.0229 ± 0.0014 Å
α	80.632 ± 0.006°
β	81.041 ± 0.006°
γ	73.532 ± 0.005°
Cell volume	1922.33 ± 0.16 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 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	0.0826
Residual factor for significantly intense reflections	0.0542
Weighted residual factors for significantly intense reflections	0.1324
Weighted residual factors for all reflections included in the refinement	0.1471
Goodness-of-fit parameter for all reflections included in the refinement	0.954
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	4118081.cif
75226	2013-03-08	cif/ Adding structures of 4118081 via cif-deposit CGI script.	4118081.cif