Crystallography Open Database

Information card for entry 4113157

Preview

Coordinates	4113157.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	PDTA
Chemical name	1,3,2-Dithiazolo[4,5-b]pyrazin-2-yl
Formula	C4 H2 N3 S2
Calculated formula	C4 H2 N3 S2
Title of publication	Bistability and the Phase Transition in 1,3,2-Dithiazolo[4,5-b]pyrazin-2-yl
Authors of publication	Jaclyn L. Brusso; Owen P. Clements; Robert C. Haddon; Mikhail E. Itkis; Alicea A. Leitch; Richard T. Oakley; Robert W. Reed; John F. Richardson
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	14692 - 14693
a	20.526 ± 0.014 Å
b	3.718 ± 0.003 Å
c	15.506 ± 0.01 Å
α	90°
β	106.681 ± 0.01°
γ	90°
Cell volume	1133.6 ± 1.4 Å³
Cell temperature	323 ± 2 K
Ambient diffraction temperature	323 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1927
Residual factor for significantly intense reflections	0.0792
Weighted residual factors for significantly intense reflections	0.1566
Weighted residual factors for all reflections included in the refinement	0.1913
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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.	4113157.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113157.cif
65578	2012-09-05	cif/ Adding structures of 4113157 via cif-deposit CGI script.	4113157.cif