Crystallography Open Database

Information card for entry 1560600

Preview

Coordinates	1560600.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H52 Cl2 N4 S
Calculated formula	C47 H52 Cl2 N4 S
SMILES	s1nc2c(n1)c(n1c3c(c4c1ccc(c4)C(C)(C)C)cc(cc3)C(C)(C)C)ccc2n1c2c(c3c1ccc(c3)C(C)(C)C)cc(cc2)C(C)(C)C.ClCCl
Title of publication	Hybridized local and charge-transfer excited state fluorophores enabling organic light-emitting diodes with record high efficiencies close to 20%
Authors of publication	Liu, Tiantian; Chen, Xiaojie; Zhao, Juan; Wei, Weichun; Mao, Zhu; Wu, William; Jiao, Shibo; Liu, Yang; Yang, Zhiyong; Chi, Zhenguo
Journal of publication	Chemical Science
Year of publication	2021
Journal volume	12
Journal issue	14
Pages of publication	5171 - 5176
a	10.6634 ± 0.0007 Å
b	10.9432 ± 0.0006 Å
c	18.341 ± 0.001 Å
α	88.604 ± 0.005°
β	83.994 ± 0.005°
γ	82.942 ± 0.005°
Cell volume	2112.2 ± 0.2 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0865
Residual factor for significantly intense reflections	0.0664
Weighted residual factors for significantly intense reflections	0.1719
Weighted residual factors for all reflections included in the refinement	0.1938
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation probe	x-ray
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
265925 (current)	2021-06-05	cif/ Updating files of 1560599, 1560600, 1560601 Original log message: Adding full bibliography for 1560599--1560601.cif.	1560600.cif
262173	2021-02-24	cif/ Adding structures of 1560599, 1560600, 1560601 via cif-deposit CGI script.	1560600.cif