Crystallography Open Database

Information card for entry 4115388

Preview

Coordinates	4115388.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1,2-dithiolium cation
Formula	C16 H21 Cl6 O2 S2 Sb
Calculated formula	C16 H21 Cl6 O2 S2 Sb
Title of publication	1,2-Dithiin Annelated with Bicyclo[2.2.2]octene Frameworks. One-Electron and Two-Electron Oxidations and Formation of a Novel 2,3,5,6-Tetrathiabicyclo[2.2.2]oct-7-ene Radical Cation with Remarkable Stability Owing to a Strong Transannular Interaction
Authors of publication	Atsushi Wakamiya; Tohru Nishinaga; Koichi Komatsu
Journal of publication	Journal of the American Chemical Society
Year of publication	2002
Journal volume	124
Pages of publication	15038 - 15050
a	8.0312 ± 0.0006 Å
b	11.1246 ± 0.0008 Å
c	14.3052 ± 0.001 Å
α	107.786 ± 0.001°
β	92.856 ± 0.001°
γ	108.053 ± 0.001°
Cell volume	1142.25 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0431
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.1026
Weighted residual factors for all reflections included in the refinement	0.1048
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
178924 (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 4/11/53.	4115388.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115388.cif
68855	2012-11-21	cif/ Adding structures of 4115388 via cif-deposit CGI script.	4115388.cif