Information card for entry 4516238

Structure parameters

• Formula: C54 H57 Cl N6 O2 S
• Calculated formula: C54 H57 Cl N6 O2 S
• Title of publication: The use of Pyrimidine and Pyrazine Bridges as a Design Strategy to Improve the Performance of Thermally Activated Delayed Fluorescence Organic Light Emitting Diodes.
• Authors of publication: Dos Santos, Paloma Lays; Chen, Dongyang; Rajamalli, Pachaiyappan; Matulaitis, Tomas; Cordes, David B.; Slawin, Alexandra M. Z.; Jacquemin, Denis; Zysman-Colman, Eli; Samuel, Ifor D. W.
• Journal of publication: ACS applied materials & interfaces
• Year of publication: 2019
• a: 10.665 ± 0.0003 Å
• b: 36.1744 ± 0.0011 Å
• c: 12.0287 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4640.7 ± 0.2 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.1304
• Residual factor for significantly intense reflections: 0.0857
• Weighted residual factors for significantly intense reflections: 0.2477
• Weighted residual factors for all reflections included in the refinement: 0.2822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No