Crystallography Open Database

Information card for entry 4111072

Preview

Coordinates	4111072.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H24 S3
Calculated formula	C24 H24 S3
Title of publication	Terthiophene Radical Cations End-Capped by Bicyclo[2.2.2]octene Units: Formation of Bent π-Dimers Mutually Attracted at the Central Position
Authors of publication	Daisuke Yamazaki; Tohru Nishinaga; Nobuhide Tanino; Koichi Komatsu
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	14470 - 14471
a	40.384 ± 0.004 Å
b	6.3078 ± 0.0006 Å
c	27.942 ± 0.003 Å
α	90°
β	124.144 ± 0.002°
γ	90°
Cell volume	5890.9 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0544
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.0754
Weighted residual factors for all reflections included in the refinement	0.0792
Goodness-of-fit parameter for all reflections included in the refinement	1.001
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178881 (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 4/11/10.	4111072.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111072.cif
60596	2012-06-15	cif/ Adding structures of 4111072 via cif-deposit CGI script.	4111072.cif