Information card for entry 4515328

Structure parameters

• Formula: C46 H28 N6 O2
• Calculated formula: C46 H28 N6 O2
• SMILES: o1c(nnc1c1ccccc1)c1cc(n2c3ccccc3c3ccccc23)c(n2c3ccccc3c3ccccc23)cc1c1oc(nn1)c1ccccc1
• 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: 9.9371 ± 0.0009 Å
• b: 10.2665 ± 0.0016 Å
• c: 16.5131 ± 0.0017 Å
• α: 85.4896 ± 0.001°
• β: 89.831 ± 0.005°
• γ: 87.493 ± 0.007°
• Cell volume: 1677.8 ± 0.3 ų
• Cell temperature: 125 K
• Ambient diffraction temperature: 125 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0344
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No