Crystallography Open Database

Information card for entry 4109563

Preview

Coordinates	4109563.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H3 N4 S4
Calculated formula	C5 H3 N4 S4
SMILES	S1SC2=NC3SS[N]C=3N(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	9.244 ± 0.002 Å
b	6.5344 ± 0.0017 Å
c	27.035 ± 0.007 Å
α	90°
β	90.004 ± 0.004°
γ	90°
Cell volume	1633 ± 0.7 Å³
Cell temperature	88 ± 2 K
Ambient diffraction temperature	88 ± 2 K
Number of distinct elements	4
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	0.193
Residual factor for significantly intense reflections	0.072
Weighted residual factors for significantly intense reflections	0.1398
Weighted residual factors for all reflections included in the refinement	0.1836
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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
178841 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/95.	4109563.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109563.cif
58340	2012-05-28	cif/ Adding structures of 4109563 via cif-deposit CGI script.	4109563.cif