Information card for entry 4515330

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 ų
• 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 Fobs: No