Information card for entry 4517160

Structure parameters

• Chemical name: BPy3-TXDMAc
• Formula: C37 H24 N2 O S
• Calculated formula: C37 H24 N2 O S
• SMILES: S1c2c(C3(c4c(cccc4)N(c4c3cccc4)c3ncc(C(=O)c4ccccc4)cc3)c3c1cccc3)cccc2
• Title of publication: Achieving Enhanced Thermally Activated Delayed Fluorescence Rates and Shortened Exciton Lifetimes by Constructing Intramolecular Hydrogen Bonding Channels.
• Authors of publication: Wang, Liangying; Cai, Xinyi; Li, BinBin; Li, Mengke; Wang, Zhiheng; Gan, Lin; Qiao, Zhenyang; Xie, Wentao; Liang, Qiumin; Zheng, Nan; Liu, Kunkun; Su, Shi-Jian
• Journal of publication: ACS applied materials & interfaces
• Year of publication: 2019
• a: 8.5419 ± 0.0003 Å
• b: 13.4237 ± 0.0004 Å
• c: 15.188 ± 0.0006 Å
• α: 108.021 ± 0.003°
• β: 101.695 ± 0.003°
• γ: 93.376 ± 0.002°
• Cell volume: 1607.82 ± 0.1 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0643
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1613
• Weighted residual factors for all reflections included in the refinement: 0.1685
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No