Information card for entry 1575098

Structure parameters

• Formula: C59 H54 B3 N O2
• Calculated formula: C59 H54 B3 N O2
• Title of publication: A three boron doped B/O/N multi-resonant TADF emitter for improved reverse intersystem crossing rate and efficient pure blue organic light-emitting diodes.
• Authors of publication: Wu, Sen; Chen, Dongyang; Seinfeld, Mathilde; McKay, Aidan P.; Cordes, David B.; Zhang, Xiaohong; Zysman-Colman, Eli
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 33
• Pages of publication: 15256 - 15264
• a: 17.4318 ± 0.0003 Å
• b: 7.66062 ± 0.00014 Å
• c: 34.8985 ± 0.0004 Å
• α: 90°
• β: 98.133 ± 0.0013°
• γ: 90°
• Cell volume: 4613.42 ± 0.13 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1151
• Residual factor for significantly intense reflections: 0.0818
• Weighted residual factors for significantly intense reflections: 0.1905
• Weighted residual factors for all reflections included in the refinement: 0.2076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No