Crystallography Open Database

Information card for entry 4116265

Preview

Coordinates	4116265.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,2-bis(2-ethyl-5-phenyl-3-thienyl)perfluorocyclopentene
Formula	C29 H22 F6 S2
Calculated formula	C29 H22 F6 S2
Title of publication	Photochromism of 1,2-Bis(2-ethyl-5-phenyl-3-thienyl)perfluorocyclopentene in a Single-Crystalline Phase. Conrotatory Thermal Cycloreversion of the Closed-Ring Isomer
Authors of publication	Seiya Kobatake; Katsunori Shibata; Kingo Uchida; Masahiro Irie
Journal of publication	Journal of the American Chemical Society
Year of publication	2000
Journal volume	122
Pages of publication	12135 - 12141
a	22.277 ± 0.003 Å
b	10.9507 ± 0.0016 Å
c	10.5694 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	2578.4 ± 0.6 Å³
Cell temperature	80 ± 2 K
Ambient diffraction temperature	80 ± 2 K
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0658
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for significantly intense reflections	0.1204
Weighted residual factors for all reflections included in the refinement	0.1273
Goodness-of-fit parameter for all reflections included in the refinement	1.092
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
178933 (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 4/11/62.	4116265.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4116265.cif
70846	2013-01-05	cif/ Adding structures of 4116265 via cif-deposit CGI script.	4116265.cif