Crystallography Open Database

Information card for entry 1564941

Preview

Coordinates	1564941.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H32 N4 O
Calculated formula	C43 H32 N4 O
SMILES	n1c(nc(nc1c1ccccc1)c1ccccc1)c1cc2c(N3c4c(Oc5c3cccc5)cccc4)cc1CCc1ccc(cc1)CC2
Title of publication	D-π*-A type planar chiral TADF materials for efficient circularly polarized electroluminescence.
Authors of publication	Zhang, Da-Wei; Teng, Jin-Ming; Wang, Yin-Feng; Han, Xiao-Ni; Li, Meng; Chen, Chuan-Feng
Journal of publication	Materials horizons
Year of publication	2021
Journal volume	8
Journal issue	12
Pages of publication	3417 - 3423
a	8.2902 ± 0.0001 Å
b	12.9328 ± 0.0001 Å
c	29.8623 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	3201.7 ± 0.05 Å³
Cell temperature	170.01 ± 0.18 K
Ambient diffraction temperature	170.01 ± 0.18 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0323
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.081
Weighted residual factors for all reflections included in the refinement	0.0817
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
271238 (current)	2021-12-07	cif/ Updating files of 1564941 Original log message: Adding full bibliography for 1564941.cif.	1564941.cif
269977	2021-10-16	cif/ Adding structures of 1564941 via cif-deposit CGI script.	1564941.cif