Information card for entry 4515329

Structure parameters

• Formula: C50 H29 F6 N7 O2
• Calculated formula: C50 H29 F6 N7 O2
• SMILES: FC(F)(F)c1ccc(c2oc(nn2)c2cc(n3c4ccccc4c4ccccc34)c(n3c4ccccc4c4ccccc34)cc2c2oc(nn2)c2ccc(cc2)C(F)(F)F)cc1.N#CC
• 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: 11.6951 ± 0.0015 Å
• b: 28.18 ± 0.004 Å
• c: 12.5595 ± 0.0015 Å
• α: 90°
• β: 92.78 ± 0.003°
• γ: 90°
• Cell volume: 4134.3 ± 0.9 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: 0.1001
• Residual factor for significantly intense reflections: 0.0992
• Weighted residual factors for significantly intense reflections: 0.2638
• Weighted residual factors for all reflections included in the refinement: 0.2669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.314
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No