Information card for entry 4518589

Structure parameters

• Formula: C58 H37 N3 O6
• Calculated formula: C58 H37 N3 O6
• SMILES: O=C(C(C(=O)c1ccc(N2c3ccccc3Oc3ccccc23)cc1)C(=O)c1ccc(N2c3ccccc3Oc3ccccc23)cc1)c1ccc(N2c3ccccc3Oc3ccccc23)cc1
• Title of publication: Thermally Activated Delayed Fluorescence Emitters with Intramolecular Proton Transfer for High Luminance Solution-Processed Organic Light-Emitting Diodes
• Authors of publication: Gupta, Abhishek Kumar; Li, Wenbo; Ruseckas, Arvydas; Lian, Cheng; Carpenter-Warren, Cameron L.; Cordes, David B.; Slawin, Alexandra M. Z.; Jacquemin, Denis; Samuel, Ifor D. W.; Zysman-Colman, Eli
• Journal of publication: ACS Applied Materials & Interfaces
• Year of publication: 2021
• a: 5.0288 ± 0.0002 Å
• b: 35.8475 ± 0.0013 Å
• c: 25.5419 ± 0.0009 Å
• α: 90°
• β: 91.426 ± 0.004°
• γ: 90°
• Cell volume: 4603 ± 0.3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0941
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.1743
• Weighted residual factors for all reflections included in the refinement: 0.186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No