Crystallography Open Database

Information card for entry 2230969

Preview

Coordinates	2230969.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2-Amino-3,4,5,6-tetrafluorobenzoic acid
Formula	C7 H3 F4 N O2
Calculated formula	C7 H3 F4 N O2
SMILES	OC(=O)c1c(N)c(F)c(c(c1F)F)F
Title of publication	2-Amino-3,4,5,6-tetrafluorobenzoic acid
Authors of publication	Liao, Xiao-Jian; Guo, Wei; Xu, Shi-Hai
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	7
Pages of publication	o1732
a	11.0367 ± 0.0011 Å
b	11.3664 ± 0.0011 Å
c	12.5702 ± 0.0012 Å
α	80.378 ± 0.008°
β	79.764 ± 0.008°
γ	82.011 ± 0.008°
Cell volume	1520.2 ± 0.3 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 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	0.0745
Residual factor for significantly intense reflections	0.0566
Weighted residual factors for significantly intense reflections	0.1585
Weighted residual factors for all reflections included in the refinement	0.1774
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
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.	2230969.cif
120072	2014-07-11	Adding DOIs to range 2 structures.	2230969.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2230969.cif
23299	2011-08-04	../uploads/cif-deposit/cod/cif Adding structures of 2230969 via cif-deposit CGI script.	2230969.cif