Information card for entry 1568902

Structure parameters

• Formula: C46 H40 N2 O
• Calculated formula: C46 H40 N2 O
• SMILES: O=C1c2c(c3c(cc(N4c5c(cccc5)C(C)(C)c5ccccc45)cc3)C1(C)C)cc(N1c3c(cccc3)C(c3ccccc13)(C)C)cc2
• Title of publication: Molecular engineering of locked alkyl aryl carbonyl-based thermally activated delayed fluorescence emitters <i>via</i> a cascade C-H activation process.
• Authors of publication: Zhang, Yunxi; Huang, Zhengmei; Yang, Yudong; Liu, Jiahui; Tian, Yang; Bin, Zhengyang; You, Jingsong
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 19
• Pages of publication: 5125 - 5131
• a: 9.4218 ± 0.0005 Å
• b: 12.996 ± 0.0006 Å
• c: 14.5646 ± 0.0008 Å
• α: 90.383 ± 0.002°
• β: 100.408 ± 0.002°
• γ: 98.456 ± 0.002°
• Cell volume: 1733.95 ± 0.16 ų
• Cell temperature: 302 ± 2 K
• Ambient diffraction temperature: 302 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0988
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1229
• Weighted residual factors for all reflections included in the refinement: 0.1414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No