Crystallography Open Database

Information card for entry 7202685

7202684 << 7202685 >> 7202686

Preview

Coordinates	7202685.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2,3,4,5,6-pentafluorophenol
Formula	C6 H F5 O
Calculated formula	C6 H F5 O
SMILES	Oc1c(F)c(F)c(F)c(F)c1F
Title of publication	On the polymorphs of pentafluorophenol and its 2?:?1 co-crystal with pentafluoroaniline
Authors of publication	Gdaniec, Maria
Journal of publication	CrystEngComm
Year of publication	2007
Journal volume	9
Journal issue	4
Pages of publication	286
a	5.1398 ± 0.0009 Å
b	19.0901 ± 0.0016 Å
c	19.152 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	1879.2 ± 0.4 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0695
Residual factor for significantly intense reflections	0.049
Weighted residual factors for significantly intense reflections	0.0929
Weighted residual factors for all reflections included in the refinement	0.1012
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7202685.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7202685.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7202685.cif
1188	2010-06-06	cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories.	7202685.cif