Crystallography Open Database

Information card for entry 4515331

Preview

Coordinates	4515331.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H18 N4
Calculated formula	C32 H18 N4
SMILES	n1(c2c(n3c4ccccc4c4ccccc34)cc(c(c2)C#N)C#N)c2ccccc2c2ccccc12
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	12.1174 ± 0.0014 Å
b	13.7328 ± 0.0017 Å
c	15.3198 ± 0.0018 Å
α	93.826 ± 0.002°
β	96.58 ± 0.003°
γ	105.291 ± 0.003°
Cell volume	2430.3 ± 0.5 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.073
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.0961
Weighted residual factors for all reflections included in the refinement	0.1049
Goodness-of-fit parameter for all reflections included in the refinement	0.856
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.	4515331.cif