Crystallography Open Database

Information card for entry 4503324

Preview

Coordinates	4503324.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H3 N2 S2
Calculated formula	C5 H3 N2 S2
SMILES	S1[N]Sc2cccnc12
Title of publication	Polymorphism in a π-Stacked 1,3,2-Dithiazolyl Radical: Pyridyl-1,3,2-Dithiazolyl
Authors of publication	Alberola, Antonio; Clements, Owen P.; Collis, Rebecca J.; Cubbitt, Louisa; Grant, Craig M.; Less, Robert J.; Oakley, Richard T.; Rawson, Jeremy M.; Reed, Robert W.; Robertson, Craig M.
Journal of publication	Crystal Growth & Design
Year of publication	2008
Journal volume	8
Journal issue	1
Pages of publication	155
a	6.062 ± 0.004 Å
b	14.537 ± 0.009 Å
c	13.716 ± 0.009 Å
α	90°
β	100.052 ± 0.01°
γ	90°
Cell volume	1190.1 ± 1.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0949
Residual factor for significantly intense reflections	0.0637
Weighted residual factors for significantly intense reflections	0.1434
Weighted residual factors for all reflections included in the refinement	0.1565
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
179564 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/33.	4503324.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503324.cif
41487	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503324 via cif-deposit CGI script.	4503324.cif