Crystallography Open Database

Information card for entry 4109565

Preview

Coordinates	4109565.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H3 N4 S4
Calculated formula	C5 H3 N4 S4
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	6.6488 ± 0.0002 Å
b	27.2177 ± 0.0005 Å
c	9.2797 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1679.3 ± 0.07 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
Space group number	64
Hermann-Mauguin space group symbol	C m c a
Hall space group symbol	-C 2ac 2
Residual factor for all reflections	0.0447
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.1105
Weighted residual factors for all reflections included in the refinement	0.1148
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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.	4109565.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109565.cif
58342	2012-05-28	cif/ Adding structures of 4109565 via cif-deposit CGI script.	4109565.cif