Crystallography Open Database

Information card for entry 4516237

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Coordinates	4516237.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H62 N4 O2 S
Calculated formula	C57 H62 N4 O2 S
Title of publication	The use of Pyrimidine and Pyrazine Bridges as a Design Strategy to Improve the Performance of Thermally Activated Delayed Fluorescence Organic Light Emitting Diodes.
Authors of publication	Dos Santos, Paloma Lays; Chen, Dongyang; Rajamalli, Pachaiyappan; Matulaitis, Tomas; Cordes, David B.; Slawin, Alexandra M. Z.; Jacquemin, Denis; Zysman-Colman, Eli; Samuel, Ifor D. W.
Journal of publication	ACS applied materials & interfaces
Year of publication	2019
a	10.7041 ± 0.0002 Å
b	36.1378 ± 0.0007 Å
c	11.916 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	4609.38 ± 0.15 Å³
Cell temperature	125 K
Ambient diffraction temperature	125 K
Number of distinct elements	5
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0882
Residual factor for significantly intense reflections	0.0615
Weighted residual factors for significantly intense reflections	0.1584
Weighted residual factors for all reflections included in the refinement	0.1752
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
231127 (current)	2019-11-22	cif/ Adding structures of 4516237 via cif-deposit CGI script.	4516237.cif