Crystallography Open Database

Information card for entry 4519135

4519134 << 4519135 >> 4519136

Preview

Coordinates	4519135.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 N2 O6 S2
Calculated formula	C72 N2 O6 S2
SMILES	CC(C)(C)c1ccc2c(c3c(ccc(c3)C(C)(C)C)n2c2c3c(c(c4c2Oc2ccc5CCCCc5c2c2c(ccc5CCCCc25)O4)n2c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc24)S(=O)(=O)c2ccccc2S3(=O)=O)c1
Title of publication	Chiral Thermally Activated Delayed Fluorescence Emitters-Based Efficient Circularly Polarized Organic Light-Emitting Diodes Featuring Low Efficiency Roll-Off.
Authors of publication	Liu, Ting-Ting; Yan, Zhi-Ping; Hu, Jia-Jun; Yuan, Li; Luo, Xu-Feng; Tu, Zhen-Long; Zheng, You-Xuan
Journal of publication	ACS applied materials & interfaces
Year of publication	2021
Journal volume	13
Journal issue	47
Pages of publication	56413 - 56419
a	20.055 ± 0.0008 Å
b	12.6443 ± 0.0005 Å
c	52.3185 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	13267 ± 0.9 Å³
Cell temperature	190 ± 2 K
Ambient diffraction temperature	190 ± 2 K
Number of distinct elements	4
Space group number	20
Hermann-Mauguin space group symbol	C 2 2 21
Hall space group symbol	C 2c 2
Residual factor for all reflections	0.128
Residual factor for significantly intense reflections	0.0817
Weighted residual factors for significantly intense reflections	0.225
Weighted residual factors for all reflections included in the refinement	0.257
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
271016 (current)	2021-12-03	cif/ Adding structures of 4519135 via cif-deposit CGI script.	4519135.cif