Information card for entry 1574110

Structure parameters

• Chemical name: 2MeCz-BO
• Formula: C53 H36 B N O2
• Calculated formula: C53 H36 B N O2
• SMILES: O1c2c3c(Oc4c(B3c3c1ccc(c3)C)cc(cc4)C)cc(c1c3c(ccc1)c1c(C43c3c5n(c6c(c5cc(c3)C)cc(cc6)C)c3c4cccc3)cccc1)c2
• 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: 16.7197 ± 0.0013 Å
• b: 8.873 ± 0.0005 Å
• c: 26.3102 ± 0.0017 Å
• α: 90°
• β: 101.453 ± 0.007°
• γ: 90°
• Cell volume: 3825.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1937
• Residual factor for significantly intense reflections: 0.117
• Weighted residual factors for significantly intense reflections: 0.3019
• Weighted residual factors for all reflections included in the refinement: 0.3542
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No