Information card for entry 1571063

Structure parameters

• Formula: C48 H38 B N O S
• Calculated formula: C48 H38 B N O S
• SMILES: S1(c2c(N(c3cc4c5c(C(c6cccc7Oc8cccc(c8B5c67)C4(C)C)(C)C)c3)c3c1cccc3)cccc2)(c1ccccc1)c1ccccc1
• 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: 18.072 ± 0.003 Å
• b: 9.2591 ± 0.0016 Å
• c: 42.868 ± 0.008 Å
• α: 90°
• β: 93.026 ± 0.011°
• γ: 90°
• Cell volume: 7163 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.127
• Residual factor for significantly intense reflections: 0.0786
• Weighted residual factors for significantly intense reflections: 0.1906
• Weighted residual factors for all reflections included in the refinement: 0.2243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No