Crystallography Open Database

Information card for entry 4516238

Preview

Coordinates	4516238.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H57 Cl N6 O2 S
Calculated formula	C54 H57 Cl N6 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	10.665 ± 0.0003 Å
b	36.1744 ± 0.0011 Å
c	12.0287 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	4640.7 ± 0.2 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	6
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	0.1304
Residual factor for significantly intense reflections	0.0857
Weighted residual factors for significantly intense reflections	0.2477
Weighted residual factors for all reflections included in the refinement	0.2822
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
231128 (current)	2019-11-22	cif/ Adding structures of 4516238 via cif-deposit CGI script.	4516238.cif