Crystallography Open Database

Information card for entry 4115029

Preview

Coordinates	4115029.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H3 Cl N3 S4
Calculated formula	C6 H3 Cl N3 S4
SMILES	C12=NSSC1=C([C]1SSN=C1N2C)Cl
Title of publication	Resonance-Stabilized 1,2,3-Dithiazolo-1,2,3-dithiazolyls as Neutral π-Radical Conductors
Authors of publication	Leanne Beer; Jaclyn L. Brusso; A. Wallace Cordes; Robert C. Haddon; Mikhail E. Itkis; Kristin Kirschbaum; Douglas S. MacGregor; Richard T. Oakley; A. Alan Pinkerton; Robert W. Reed
Journal of publication	Journal of the American Chemical Society
Year of publication	2002
Journal volume	124
Pages of publication	9498 - 9509
a	4.5386 ± 0.0004 Å
b	14.2658 ± 0.001 Å
c	14.3779 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	930.92 ± 0.13 Å³
Cell temperature	25 ± 5 K
Ambient diffraction temperature	25 ± 5 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0525
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for significantly intense reflections	0.1063
Weighted residual factors for all reflections included in the refinement	0.1075
Goodness-of-fit parameter for all reflections included in the refinement	1.193
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
178921 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/50.	4115029.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115029.cif
68415	2012-10-26	cif/ Adding structures of 4115029 via cif-deposit CGI script.	4115029.cif