Information card for entry 1574108

Structure parameters

• Chemical name: 1MeCz-BO
• Formula: C52 H34 B N O2
• Calculated formula: C52 H34 B N O2
• SMILES: O1c2ccc(C)cc2B2c3cc(C)ccc3Oc3c2c1cc(c3)c1cccc2c1C1(c3c2cccc3)c2cc(C)ccc2n2c3ccccc3c3cccc1c23
• 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: 9.7393 ± 0.0002 Å
• b: 24.5507 ± 0.0005 Å
• c: 30.8103 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7366.9 ± 0.3 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: 0.0759
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1425
• Weighted residual factors for all reflections included in the refinement: 0.1528
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No