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Information card for entry 4517160
Preview
Coordinates | 4517160.cif |
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Original paper (by DOI) | HTML |
Chemical name | BPy3-TXDMAc |
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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 Å3 |
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 |
Revision | Date | Message | Files |
---|---|---|---|
255805 (current) | 2020-09-02 | cif/4 Fixing Z values and formulae |
4517160.cif |
244859 | 2019-12-03 | cif/ Adding structures of 4517160 via cif-deposit CGI script. |
4517160.cif |
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Users of the data should acknowledge the original authors of the
structural data.