Crystallography Open Database

Information card for entry 4111776

Preview

Coordinates	4111776.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	trimer
Chemical name	1-(5-(2-(3,5-dimethyl-2-thienyl)hexafluorocyclopententen- 1-yl)-2,4-dimethyl-3-thienyl)-2-(5-(2-(2,4-dimethyl-5- phenyl-3-thienyl)hexafluorocyclopentene-1-yl)-2,4-dimethyl- 3-thienyl)hexafluorocyclopentene
Formula	C45 H30 F18 S4
Calculated formula	C45 H30 F18 S4
Title of publication	Full-Color Photochromism of a Fused Dithienylethene Trimer
Authors of publication	Kenji Higashiguchi; Kenji Matsuda; Naoki Tanifuji; Masahiro Irie
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	8922 - 8923
a	10.42 ± 0.002 Å
b	11.869 ± 0.002 Å
c	18.348 ± 0.004 Å
α	89.164 ± 0.003°
β	87.914 ± 0.003°
γ	73.491 ± 0.003°
Cell volume	2174.2 ± 0.7 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1064
Residual factor for significantly intense reflections	0.0639
Weighted residual factors for significantly intense reflections	0.1966
Weighted residual factors for all reflections included in the refinement	0.2417
Goodness-of-fit parameter for all reflections included in the refinement	0.844
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
178888 (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 4/11/17.	4111776.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111776.cif
63381	2012-07-27	cif/ Adding structures of 4111776 via cif-deposit CGI script.	4111776.cif