Crystallography Open Database

Information card for entry 7126414

Preview

Coordinates	7126414.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C77 H64 N6
Calculated formula	C77 H64 N6
SMILES	n1(c2c(cc(cc2c2ccc(N(c3ccccc3)c3ccccc3)cc2)C(C)(C)C)c2c1c(cc(c2)C(C)(C)C)c1ccc(N(c2ccccc2)c2ccccc2)cc1)c1ccc(cc1)c1nc(nc(n1)c1ccccc1)c1ccccc1
Title of publication	Rotation-restricted thermally activated delayed fluorescence compounds for efficient solution-processed OLEDs with EQEs of up to 24.3% and small roll-off.
Authors of publication	Li, Kuofei; Zhu, Yunhui; Yao, Bing; Chen, Yuannan; Deng, Hao; Zhang, Qisheng; Zhan, Hongmei; Xie, Zhiyuan; Cheng, Yanxiang
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	44
Pages of publication	5957 - 5960
a	18.369 ± 0.003 Å
b	16.572 ± 0.002 Å
c	20.32 ± 0.003 Å
α	90°
β	99.726 ± 0.003°
γ	90°
Cell volume	6096.7 ± 1.5 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.231
Residual factor for significantly intense reflections	0.0627
Weighted residual factors for significantly intense reflections	0.0851
Weighted residual factors for all reflections included in the refinement	0.122
Goodness-of-fit parameter for all reflections included in the refinement	0.824
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
252673 (current)	2020-06-05	cif/ Updating files of 7126413, 7126414, 7126415 Original log message: Adding full bibliography for 7126413--7126415.cif.	7126414.cif
250954	2020-04-21	cif/ Adding structures of 7126413, 7126414, 7126415 via cif-deposit CGI script.	7126414.cif