Information card for entry 4515331

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 ų
• 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 Fobs: No