Crystallography Open Database

Information card for entry 4115387

Preview

Coordinates	4115387.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	tetrathia radical cation
Formula	C16 H20 Cl6 S4 Sb
Calculated formula	C16 H20 Cl6 S4 Sb
SMILES	S1SC23SSC41C(=C2C1CCC3CC1)C1CCC4CC1.[Cl-][Sb](Cl)(Cl)(Cl)(Cl)Cl
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	8.0506 ± 0.0008 Å
b	23.896 ± 0.002 Å
c	12.1284 ± 0.0011 Å
α	90°
β	96.488 ± 0.002°
γ	90°
Cell volume	2318.3 ± 0.4 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
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	0.0483
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.1201
Weighted residual factors for all reflections included in the refinement	0.1223
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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.	4115387.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115387.cif
68854	2012-11-21	cif/ Adding structures of 4115387 via cif-deposit CGI script.	4115387.cif