Crystallography Open Database

Information card for entry 7014584

Preview

Coordinates	7014584.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H4 N O2 S2
Calculated formula	C10 H4 N O2 S2
SMILES	S1[N]SC2=C1C(=O)c1ccccc1C2=O
Title of publication	A prototype hybrid 7π quinone-fused 1,3,2-dithiazolyl radical.
Authors of publication	Decken, A.; Mailman, A.; Passmore, J.; Rautiainen, J. M.; Scherer, W.; Scheidt, E.-W.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2011
Journal volume	40
Journal issue	4
Pages of publication	868 - 879
a	8.397 ± 0.002 Å
b	16.782 ± 0.004 Å
c	7.2137 ± 0.0019 Å
α	90°
β	115.023 ± 0.003°
γ	90°
Cell volume	921.1 ± 0.4 Å³
Cell temperature	296 ± 1 K
Ambient diffraction temperature	296 ± 1 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	0.0839
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.0906
Weighted residual factors for all reflections included in the refinement	0.1191
Goodness-of-fit parameter for all reflections included in the refinement	1.137
Diffraction radiation probe	x-ray
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.	7014584.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7014584.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7014584.cif
14794	2011-03-11	../uploads/cif-deposit/cod/cif Adding structures of 7014581, 7014582, 7014583, 7014584 via cif-deposit CGI script.	7014584.cif