Crystallography Open Database

Information card for entry 1560599

Preview

Coordinates	1560599.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H18 N4 S
Calculated formula	C30 H18 N4 S
SMILES	s1nc2c(n3c4c(c5c3cccc5)cccc4)ccc(n3c4c(c5c3cccc5)cccc4)c2n1
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	25.7763 ± 0.0005 Å
b	25.7763 ± 0.0005 Å
c	17.9852 ± 0.0004 Å
α	90°
β	90°
γ	120°
Cell volume	10348.7 ± 0.4 Å³
Cell temperature	149.99 ± 0.14 K
Ambient diffraction temperature	149.99 ± 0.14 K
Number of distinct elements	4
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0462
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.1044
Weighted residual factors for all reflections included in the refinement	0.1108
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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.	1560599.cif
262173	2021-02-24	cif/ Adding structures of 1560599, 1560600, 1560601 via cif-deposit CGI script.	1560599.cif