Information card for entry 4519039

Structure parameters

• Formula: C81 H72 Cl4 N2 O5 P2
• Calculated formula: C81 H72 Cl4 N2 O5 P2
• Title of publication: Spiro-Based Thermally Activated Delayed Fluorescence Emitters with Reduced Nonradiative Decay for High-Quantum-Efficiency, Low-Roll-Off, Organic Light-Emitting Diodes.
• Authors of publication: Sharma, Nidhi; Maciejczyk, Michal; Hall, David; Li, Wenbo; Liégeois, Vincent; Beljonne, David; Olivier, Yoann; Robertson, Neil; Samuel, Ifor D. W.; Zysman-Colman, Eli
• Journal of publication: ACS applied materials & interfaces
• Year of publication: 2021
• Journal volume: 13
• Journal issue: 37
• Pages of publication: 44628 - 44640
• a: 32.3093 ± 0.0008 Å
• b: 8.91065 ± 0.00019 Å
• c: 24.5282 ± 0.0006 Å
• α: 90°
• β: 98.619 ± 0.002°
• γ: 90°
• Cell volume: 6981.8 ± 0.3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0709
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1283
• Weighted residual factors for all reflections included in the refinement: 0.1362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No