Crystallography Open Database

Information card for entry 1554229

Preview

Coordinates	1554229.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H16 I4
Calculated formula	C26 H16 I4
SMILES	Ic1ccc(cc1)C(=C(c1ccc(I)cc1)c1ccc(I)cc1)c1ccc(I)cc1
Title of publication	Wavelength dependent nonlinear optical response of tetraphenylethene aggregation-induced emission luminogens
Authors of publication	Xiong, Jianbo; Li, Xinyue; Yuan, Chunqing; Semin, Sergey; Yao, Zhaoquan; Xu, Jialiang; Rasing, Theo; Bu, Xian-He
Journal of publication	Materials Chemistry Frontiers
Year of publication	2018
Journal volume	2
Journal issue	12
Pages of publication	2263
a	9.8155 ± 0.0002 Å
b	15.6764 ± 0.0002 Å
c	22.6588 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	3486.55 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0623
Residual factor for significantly intense reflections	0.0585
Weighted residual factors for significantly intense reflections	0.1867
Weighted residual factors for all reflections included in the refinement	0.1914
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
237041 (current)	2019-11-24	cif/ Adding structures of 1554228, 1554229, 1554230 via cif-deposit CGI script.	1554229.cif