Crystallography Open Database

Information card for entry 1560601

Preview

Coordinates	1560601.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H72 N4 S
Calculated formula	C64 H72 N4 S
SMILES	s1nc2c(c(ccc2c2ccc(n3c4c(c5c3ccc(c5)C(C)(C)C)cc(cc4)C(C)(C)C)cc2)c2ccc(n3c4c(c5c3ccc(c5)C(C)(C)C)cc(cc4)C(C)(C)C)cc2)n1.C(CCC)CC
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	12.041 ± 0.0011 Å
b	15.9608 ± 0.0015 Å
c	16.4529 ± 0.0014 Å
α	114.757 ± 0.004°
β	104.294 ± 0.004°
γ	93.279 ± 0.005°
Cell volume	2735.8 ± 0.4 Å³
Cell temperature	207 ± 2 K
Ambient diffraction temperature	207 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	0.1862
Residual factor for significantly intense reflections	0.1335
Weighted residual factors for significantly intense reflections	0.3389
Weighted residual factors for all reflections included in the refinement	0.3664
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	1560601.cif
262173	2021-02-24	cif/ Adding structures of 1560599, 1560600, 1560601 via cif-deposit CGI script.	1560601.cif