Crystallography Open Database

Information card for entry 4116321

Preview

Coordinates	4116321.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3-(2-(2,5-dimethyl(3-thienyl))-3,3,4,4,5,6-hexafluorocyclopent-1-enyl)-2,5-d imethylthiophene
Formula	C17 H14 F6 S2
Calculated formula	C17 H14 F6 S2
Title of publication	Photochromism of 1,2-Bis(2,5-dimethyl-3-thienyl)perfluoro- cyclopentene in a Single Crystalline Phase
Authors of publication	Seiya Kobatake; Taro Yamada; Kingo Uchida; Nobuo Kato; Masahiro Irie
Journal of publication	Journal of the American Chemical Society
Year of publication	1999
Journal volume	121
Pages of publication	2380 - 2386
a	8.833 ± 0.002 Å
b	11.178 ± 0.002 Å
c	11.431 ± 0.002 Å
α	100.588 ± 0.008°
β	112.708 ± 0.006°
γ	113.218 ± 0.012°
Cell volume	878.5 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0507
Residual factor for significantly intense reflections	0.0346
Weighted residual factors for significantly intense reflections	0.0969
Weighted residual factors for all reflections included in the refinement	0.1044
Goodness-of-fit parameter for all reflections included in the refinement	0.969
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4116321.cif
178934	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 4/11/63.	4116321.cif
70933	2013-01-12	cif/ Adding structures of 4116321 via cif-deposit CGI script.	4116321.cif