Crystallography Open Database

Information card for entry 2226738

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Structure parameters

Chemical name	4,5,6,7-Tetrachloro-2-(2,2,2-trifluoroethyl)isoindoline-1,3-dione
Formula	C10 H2 Cl4 F3 N O2
Calculated formula	C10 H2 Cl4 F3 N O2
SMILES	Clc1c2C(=O)N(C(=O)c2c(Cl)c(Cl)c1Cl)CC(F)(F)F
Title of publication	4,5,6,7-Tetrachloro-2-(2,2,2-trifluoroethyl)isoindoline-1,3-dione
Authors of publication	Fu, Xian-Shu; Yu, Xiao-Ping; Wang, Wei-Min; Lin, Fang
Journal of publication	Acta Crystallographica Section E
Year of publication	2010
Journal volume	66
Journal issue	7
Pages of publication	o1743
a	4.943 ± 0.004 Å
b	10.759 ± 0.009 Å
c	12.13 ± 0.011 Å
α	101.373 ± 0.019°
β	101.18 ± 0.02°
γ	92.704 ± 0.003°
Cell volume	618 ± 0.9 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0284
Residual factor for significantly intense reflections	0.0272
Weighted residual factors for significantly intense reflections	0.077
Weighted residual factors for all reflections included in the refinement	0.078
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
201978 (current)	2017-10-13	cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	2226738.cif
176789	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22.	2226738.cif
120072	2014-07-11	Adding DOIs to range 2 structures.	2226738.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2226738.cif
1284	2010-08-08	cif/2/ Adding the processed IUCr 2010 June and July CIFs.	2226738.cif