Crystallography Open Database

Information card for entry 7008811

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Structure parameters

Formula	C4 H3 N O4 S4
Calculated formula	C4 H3 N O4 S4
SMILES	[S+]1=NSC2C1=CSC=2.S(=O)(=O)(O)[O-]
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	6.7711 ± 0.0003 Å
b	16.1514 ± 0.0006 Å
c	7.6578 ± 0.0003 Å
α	90°
β	93.331 ± 0.003°
γ	90°
Cell volume	836.06 ± 0.06 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0575
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for significantly intense reflections	0.1246
Weighted residual factors for all reflections included in the refinement	0.1304
Goodness-of-fit parameter for all reflections included in the refinement	1.131
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
202017 (current)	2017-10-14	cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	7008811.cif
179792	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.	7008811.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7008811.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7008811.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7008811.cif