Information card for entry 7132731

Structure parameters

• Formula: C51 H40 B Cl4 N O
• Calculated formula: C51 H40 B Cl4 N O
• SMILES: ClCCl.ClCCl.O1c2cccc3c2B2c4c1cccc4C(C)(C)c1c2c(cc(N2c4c(C5(c6ccccc6c6c5cccc6)c5c2cccc5)cccc4)c1)C3(C)C
• Title of publication: A spiroacridine-based thermally activated delayed fluorescence emitter for high-efficiency and narrow-band deep-blue OLEDs.
• Authors of publication: Huang, Yong; Jia, Mengjiao; Li, Chuan; Yang, Yang; He, Yuling; Luo, Yanju; Huang, Yan; Zhou, Liang; Lu, Zhiyun
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 23
• Pages of publication: 3194 - 3197
• a: 9.2148 ± 0.0004 Å
• b: 13.8751 ± 0.0007 Å
• c: 16.7722 ± 0.0008 Å
• α: 74.99 ± 0.002°
• β: 87.948 ± 0.002°
• γ: 80.579 ± 0.002°
• Cell volume: 2043.28 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0869
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1602
• Weighted residual factors for all reflections included in the refinement: 0.1776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No