Crystallography Open Database

Information card for entry 4515330

Preview

Coordinates	4515330.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H34 Cl2 N6 O4
Calculated formula	C49 H34 Cl2 N6 O4
SMILES	ClCCl.o1c(nnc1c1ccc(OC)cc1)c1cc(n2c3ccccc3c3ccccc23)c(n2c3ccccc3c3ccccc23)cc1c1oc(nn1)c1ccc(OC)cc1
Title of publication	Deep-Blue Oxadiazole-Containing Thermally Activated Delayed Fluorescence Emitters for Organic Light-Emitting Diodes.
Authors of publication	Wong, Michael Y.; Krotkus, Simonas; Copley, Graeme; Li, Wenbo; Murawski, Caroline; Hall, David; Hedley, Gordon J.; Jaricot, Marie; Cordes, David B.; Slawin, Alexandra M. Z.; Olivier, Yoann; Beljonne, David; Muccioli, Luca; Moral, Monica; Sancho-Garcia, Juan-Carlos; Gather, Malte C.; Samuel, Ifor D. W.; Zysman-Colman, Eli
Journal of publication	ACS applied materials & interfaces
Year of publication	2018
Journal volume	10
Journal issue	39
Pages of publication	33360 - 33372
a	11.8448 ± 0.0012 Å
b	29.173 ± 0.003 Å
c	11.9495 ± 0.0011 Å
α	90°
β	90.236 ± 0.003°
γ	90°
Cell volume	4129.1 ± 0.7 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0731
Residual factor for significantly intense reflections	0.0499
Weighted residual factors for significantly intense reflections	0.1187
Weighted residual factors for all reflections included in the refinement	0.135
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
225490 (current)	2019-11-10	cif/ Adding structures of 4515327, 4515328, 4515329, 4515330, 4515331 via cif-deposit CGI script.	4515330.cif