Information card for entry 1571794

Structure parameters

• Formula: C49 H32
• Calculated formula: C49 H32
• SMILES: c12c(c3cc(c4ccccc4)ccc3)ccc(c1c1ccccc1C12c2c(c3c1cccc3)cccc2)c1cc(c2ccccc2)ccc1
• Title of publication: Crafting 1,4-diaryl spirobifluorene hosts in OLEDs <i>via</i> interannular C-H arylation: synergistic effects of molecular linearity and orthogonality.
• Authors of publication: Li, Qian; Yu, Zhiqian; Liu, Qianhui; Guo, Yusong; Fu, Zhangyi; Yang, Yudong; Bin, Zhengyang; Wu, Di; Lan, Jingbo
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 27
• Pages of publication: 10547 - 10555
• a: 9.9178 ± 0.0005 Å
• b: 13.3016 ± 0.0008 Å
• c: 14.7232 ± 0.0009 Å
• α: 68.269 ± 0.002°
• β: 83.486 ± 0.002°
• γ: 69.787 ± 0.002°
• Cell volume: 1692.94 ± 0.17 ų
• Cell temperature: 280 ± 2 K
• Ambient diffraction temperature: 280 K
• Number of distinct elements: 2
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1127
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1433
• Weighted residual factors for all reflections included in the refinement: 0.172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No