Crystallography Open Database

Information card for entry 4503323

Preview

Coordinates	4503323.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H3 N2 S2
Calculated formula	C5 H3 N2 S2
SMILES	S1[N]Sc2c1nccc2
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	6.1262 ± 0.0003 Å
b	14.4772 ± 0.0006 Å
c	7.2157 ± 0.0003 Å
α	90°
β	111.217 ± 0.003°
γ	90°
Cell volume	596.58 ± 0.05 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0415
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.0872
Weighted residual factors for all reflections included in the refinement	0.0889
Goodness-of-fit parameter for all reflections included in the refinement	0.99
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.	4503323.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503323.cif
41486	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503323 via cif-deposit CGI script.	4503323.cif