Information card for entry 1574109

Structure parameters

• Chemical name: 3MeCz-BO
• Formula: C54 H38 B N O2
• Calculated formula: C54 H38 B N O2
• SMILES: O1c2c(cc(C)cc2)B2c3c(Oc4c2cc(C)cc4)cc(cc13)c1cccc2c1C1(c3ccccc23)c2cc(C)ccc2n2c3c1cc(C)cc3c1cc(C)ccc21
• Title of publication: Enhancing electroluminescence performance of ultra-deep-blue through-space charge transfer emitters with CIEy ≈ 0.05 via methyl-modification
• Authors of publication: Li, Quanwei; Zhao, Haisong; Zhao, Jinyang; Cao, Zhongxu; Yu, Chao; Yan, Shouke; Ren, Zhongjie
• Journal of publication: Chemical Science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 15
• Pages of publication: 6434 - 6442
• a: 8.8277 ± 0.0003 Å
• b: 27.8654 ± 0.0009 Å
• c: 31.786 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7819 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0888
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.147
• Weighted residual factors for all reflections included in the refinement: 0.1672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No