Crystallography Open Database

Information card for entry 1545026

Preview

Coordinates	1545026.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(E)-1,2-di(thiophen-2-yl)ethene
Formula	C10 H8 S2
Calculated formula	C10 H8 S2
Title of publication	Aggregation-induced emission: mechanistic study of the clusteroluminescence of tetrathienylethene
Authors of publication	Viglianti, Lucia; Leung, Nelson L. C.; Xie, Ni; Gu, Xinggui; Sung, Herman H. Y.; Miao, Qian; Williams, Ian D.; Licandro, Emanuela; Tang, Ben Zhong
Journal of publication	Chem. Sci.
Year of publication	2017
Journal volume	8
Journal issue	4
Pages of publication	2629
a	5.81321 ± 0.00019 Å
b	7.5432 ± 0.0003 Å
c	10.2777 ± 0.0003 Å
α	90°
β	93.249 ± 0.003°
γ	90°
Cell volume	449.95 ± 0.03 Å³
Cell temperature	99.99 ± 0.1 K
Ambient diffraction temperature	99.99 ± 0.1 K
Number of distinct elements	3
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	0.0409
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.0901
Weighted residual factors for all reflections included in the refinement	0.093
Goodness-of-fit parameter for all reflections included in the refinement	1.005
Diffraction radiation probe	x-ray
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
195003 (current)	2017-04-05	cif/ Updating files of 1545026, 1545027, 1545028 Original log message: Adding full bibliography for 1545026--1545028.cif.	1545026.cif
190427	2017-01-12	cif/ Adding structures of 1545026, 1545027, 1545028 via cif-deposit CGI script.	1545026.cif