Crystallography Open Database

Information card for entry 4519081

4519080 << 4519081 >> 4519082

Preview

Coordinates	4519081.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H42 N2 O3 S
Calculated formula	C56 H42 N2 O3 S
SMILES	S1(=O)(=O)c2c(C3(c4c1ccc(N1c5c(C(c6c1cccc6)(C)C)cccc5)c4)c1c(C(=O)c4c3cccc4)cccc1)cc(N1c3ccccc3C(c3c1cccc3)(C)C)cc2
Title of publication	Two-Channel Space Charge Transfer-Induced Thermally Activated Delayed Fluorescent Materials for Efficient OLEDs with Low Efficiency Roll-Off.
Authors of publication	Wang, Ruifang; Li, Zhiyi; Hu, Taiping; Tian, Lei; Hu, Xiaoxiao; Liu, Shihao; Cao, Chen; Zhu, Ze-Lin; Tan, Ji-Hua; Yi, Yuanping; Wang, Pengfei; Lee, Chun-Sing; Wang, Ying
Journal of publication	ACS applied materials & interfaces
Year of publication	2021
Journal volume	13
Journal issue	41
Pages of publication	49066 - 49075
a	11.672 ± 0.002 Å
b	13.783 ± 0.003 Å
c	13.798 ± 0.003 Å
α	107.44 ± 0.03°
β	93.06 ± 0.03°
γ	97.48 ± 0.03°
Cell volume	2089.7 ± 0.8 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213.15 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	0.0821
Residual factor for significantly intense reflections	0.0679
Weighted residual factors for significantly intense reflections	0.1309
Weighted residual factors for all reflections included in the refinement	0.1377
Goodness-of-fit parameter for all reflections included in the refinement	1.158
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
270222 (current)	2021-11-03	cif/ Adding structures of 4519081 via cif-deposit CGI script.	4519081.cif