Crystallography Open Database

Information card for entry 4114384

Preview

Coordinates	4114384.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	HBPEt
Chemical name	4-Ethyl-4H-bis[1,2,3]dithiazolo[4,5-b:5',4'-e]pyridin-yl
Formula	C7 H6 N3 S4
Calculated formula	C7 H6 N3 S4
SMILES	C12=NSSC1=C[C]1SSN=C1N2CC
Title of publication	Prototypal Dithiazolodithiazolyl Radicals: Synthesis, Structures, and Transport Properties
Authors of publication	Leanne Beer; James F. Britten; Jaclyn L. Brusso; A. Wallace Cordes; Robert C. Haddon; Mikhail E. Itkis; Douglas S. MacGregor; Richard T. Oakley; Robert W. Reed; Craig M. Robertson
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	14394 - 14403
a	4.9128 ± 0.0018 Å
b	14.764 ± 0.005 Å
c	13.671 ± 0.005 Å
α	90°
β	98.129 ± 0.006°
γ	90°
Cell volume	981.6 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0628
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.0851
Weighted residual factors for all reflections included in the refinement	0.0935
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
178914 (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 4/11/43.	4114384.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114384.cif
67697	2012-10-02	cif/ Adding structures of 4114384 via cif-deposit CGI script.	4114384.cif