Crystallography Open Database

Information card for entry 7008812

Preview

Coordinates	7008812.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H2 As F6 N O2 S4
Calculated formula	C4 H2 As F5.96 N O2 S4
Title of publication	EPR studies on the thiophenodithiazolyl radical, C4H2S3N.
Authors of publication	Alberola, Antonio; Farley, Robert D.; Humphrey, Simon M.; McManus, Gordon D.; Murphy, Damien M.; Rawson, Jeremy M.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2005
Journal issue	24
Pages of publication	3838 - 3845
a	15.7052 ± 0.001 Å
b	8.2312 ± 0.0006 Å
c	10.9601 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1416.84 ± 0.17 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	7
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0906
Residual factor for significantly intense reflections	0.068
Weighted residual factors for significantly intense reflections	0.1744
Weighted residual factors for all reflections included in the refinement	0.19
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	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179792 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/88.	7008812.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7008812.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7008812.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7008812.cif