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Information card for entry 1560601
Preview
| Coordinates | 1560601.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C64 H72 N4 S |
|---|---|
| Calculated formula | C64 H72 N4 S |
| SMILES | s1nc2c(c(ccc2c2ccc(n3c4c(c5c3ccc(c5)C(C)(C)C)cc(cc4)C(C)(C)C)cc2)c2ccc(n3c4c(c5c3ccc(c5)C(C)(C)C)cc(cc4)C(C)(C)C)cc2)n1.C(CCC)CC |
| Title of publication | Hybridized local and charge-transfer excited state fluorophores enabling organic light-emitting diodes with record high efficiencies close to 20% |
| Authors of publication | Liu, Tiantian; Chen, Xiaojie; Zhao, Juan; Wei, Weichun; Mao, Zhu; Wu, William; Jiao, Shibo; Liu, Yang; Yang, Zhiyong; Chi, Zhenguo |
| Journal of publication | Chemical Science |
| Year of publication | 2021 |
| Journal volume | 12 |
| Journal issue | 14 |
| Pages of publication | 5171 - 5176 |
| a | 12.041 ± 0.0011 Å |
| b | 15.9608 ± 0.0015 Å |
| c | 16.4529 ± 0.0014 Å |
| α | 114.757 ± 0.004° |
| β | 104.294 ± 0.004° |
| γ | 93.279 ± 0.005° |
| Cell volume | 2735.8 ± 0.4 Å3 |
| Cell temperature | 207 ± 2 K |
| Ambient diffraction temperature | 207 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 | 0.1862 |
| Residual factor for significantly intense reflections | 0.1335 |
| Weighted residual factors for significantly intense reflections | 0.3389 |
| Weighted residual factors for all reflections included in the refinement | 0.3664 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301787 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/56 Each referenced PubChem compound corresponds to the full crystal structure. |
1560601.cif |
| 265925 | 2021-06-05 | cif/ Updating files of 1560599, 1560600, 1560601 Original log message: Adding full bibliography for 1560599--1560601.cif. |
1560601.cif |
| 262173 | 2021-02-24 | cif/ Adding structures of 1560599, 1560600, 1560601 via cif-deposit CGI script. |
1560601.cif |
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Users of the data should acknowledge the original authors of the
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