Crystallography Open Database

Information card for entry 2238620

Preview

Coordinates	2238620.cif
Original IUCr paper	HTML

Structure parameters

Common name	2,3,4,5,6-Pentafluoro-<i>trans</i>-cinnamic acid
Chemical name	(<i>E</i>)-3-(2,3,4,5,6-Pentafluorophenyl)prop-2-enoic acid
Formula	C9 H3 F5 O2
Calculated formula	C9 H3 F5 O2
SMILES	OC(=O)/C=C/c1c(F)c(F)c(c(c1F)F)F
Title of publication	2,3,4,5,6-Pentafluoro-<i>trans</i>-cinnamic acid
Authors of publication	Navarrete, Angélica; Somanathan, Ratnasamy; Aguirre, Gerardo
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	10
Pages of publication	o1519
a	4.3198 ± 0.0009 Å
b	7.4921 ± 0.0017 Å
c	13.225 ± 0.003 Å
α	93.612 ± 0.012°
β	93.912 ± 0.012°
γ	103.769 ± 0.012°
Cell volume	413.36 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0397
Residual factor for significantly intense reflections	0.0311
Weighted residual factors for significantly intense reflections	0.0933
Weighted residual factors for all reflections included in the refinement	0.1041
Goodness-of-fit parameter for all reflections included in the refinement	0.702
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
176798 (current)	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238620.cif
89562	2013-11-06	cif/ Adding structures of 2238620 via cif-deposit CGI script.	2238620.cif