Crystallography Open Database

Information card for entry 4109564

Preview

Coordinates	4109564.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H3 N4 S4
Calculated formula	C5 H3 N4 S4
SMILES	S1SC2=[N]=C3SSN=C3N(C2=N1)C
Title of publication	An Alternating π-Stacked Bisdithiazolyl Radical Conductor
Authors of publication	Alicea A. Leitch; Robert W. Reed; Craig M. Robertson; James F. Britten; Xueyang Yu; Richard A. Secco; Richard T. Oakley
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	7903 - 7914
a	6.5456 ± 0.0006 Å
b	9.2558 ± 0.0008 Å
c	27.04 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1638.2 ± 0.2 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.0625
Residual factor for significantly intense reflections	0.057
Weighted residual factors for significantly intense reflections	0.1617
Weighted residual factors for all reflections included in the refinement	0.1654
Goodness-of-fit parameter for all reflections included in the refinement	1.208
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	4109564.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109564.cif
58341	2012-05-28	cif/ Adding structures of 4109564 via cif-deposit CGI script.	4109564.cif