Crystallography Open Database

Information card for entry 4514389

Preview

Coordinates	4514389.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H42 Cl2 N4
Calculated formula	C55 H42 Cl2 N4
SMILES	n1c(/C=C/c2ccc(cc2)C(=C(c2ccc(cc2)/C=C/c2ncccc2)c2ccc(cc2)/C=C/c2ncccc2)c2ccc(cc2)/C=C/c2ccccn2)cccc1.ClCCl
Title of publication	Multi-Stimuli-Responsive Fluorescence Switching from a Pyridine-Functionalized Tetraphenylethene AIEgen.
Authors of publication	Xiong, Jianbo; Wang, Kai; Yao, Zhaoquan; Zou, Bo; Xu, Jialiang; Bu, Xian-He
Journal of publication	ACS applied materials & interfaces
Year of publication	2018
Journal volume	10
Journal issue	6
Pages of publication	5819 - 5827
a	11.7874 ± 0.0001 Å
b	12.6558 ± 0.0001 Å
c	17.1935 ± 0.0001 Å
α	106.553 ± 0.001°
β	103.284 ± 0.001°
γ	103.641 ± 0.001°
Cell volume	2264.59 ± 0.04 Å³
Cell temperature	120 ± 0.1 K
Ambient diffraction temperature	120 ± 0.1 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	0.1144
Residual factor for significantly intense reflections	0.1091
Weighted residual factors for significantly intense reflections	0.4104
Weighted residual factors for all reflections included in the refinement	0.4387
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
227493 (current)	2019-11-12	cif/ Updating files of 4514389 Original log message: Adding full bibliography for 4514389.cif.	4514389.cif
206310	2018-02-09	cif/ Adding structures of 4514389 via cif-deposit CGI script.	4514389.cif