Information card for entry 1571062

Structure parameters

• Formula: C49 H38 B N O
• Calculated formula: C49 H38 B N O
• SMILES: O1c2cccc3C(c4c5B(c23)c2c1cccc2C(c5cc(N1c2c(C(c3ccccc3)(c3ccccc3)c3c1cccc3)cccc2)c4)(C)C)(C)C
• Title of publication: Realizing highly efficient deep-blue organic light-emitting diodes towards Rec.2020 chromaticity by restricting the vibration of the molecular framework.
• Authors of publication: Li, Chuan; Zhang, Kai; Luo, Yanju; Yang, Yang; Huang, Yong; Jia, Mengjiao; He, Yuling; Lei, Yue; Tang, Jian-Xin; Huang, Yan; Lu, Zhiyun
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 13
• Pages of publication: 4790 - 4796
• a: 9.2271 ± 0.0006 Å
• b: 10.9005 ± 0.0005 Å
• c: 18.1246 ± 0.0012 Å
• α: 87.183 ± 0.002°
• β: 85.142 ± 0.003°
• γ: 77.257 ± 0.002°
• Cell volume: 1770.81 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0872
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1293
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No