Crystallography Open Database

Information card for entry 1542561

Preview

Coordinates	1542561.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	lizhen-3
Chemical name	THPE
Formula	C50 H68 O4
Calculated formula	C50 H68 O4
SMILES	O(CCCCCC)c1ccc(cc1)/C(=C(/c1ccc(OCCCCCC)cc1)c1ccc(OCCCCCC)cc1)c1ccc(OCCCCCC)cc1
Title of publication	A stable tetraphenylethene derivative: aggregation-induced emission, different crystalline polymorphs, and totally different mechanoluminescence properties
Authors of publication	Wang, Can; Xu, Bingjia; Li, Mengshu; Chi, Zhenguo; Xie, Yujun; Li, Qianqian; Li, Zhen
Journal of publication	Mater. Horiz.
Year of publication	2016
Journal volume	3
Journal issue	3
Pages of publication	220
a	9.1934 ± 0.0004 Å
b	13.5122 ± 0.0005 Å
c	18.2252 ± 0.0009 Å
α	76.83 ± 0.004°
β	75.995 ± 0.004°
γ	86.625 ± 0.003°
Cell volume	2138.9 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0957
Residual factor for significantly intense reflections	0.088
Weighted residual factors for significantly intense reflections	0.2591
Weighted residual factors for all reflections included in the refinement	0.2673
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation wavelength	0.71 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
182806 (current)	2016-05-06	cif/ Updating files of 1542561 Original log message: Adding full bibliography for 1542561.cif.	1542561.cif
176937	2016-02-25	cif/ Adding structures of 1542561 via cif-deposit CGI script.	1542561.cif