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Information card for entry 1542264
Preview
| Coordinates | 1542264.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C36 H24 N2 O2 S3 |
|---|---|
| Calculated formula | C36 H24 N2 O2 S3 |
| SMILES | c1c2Sc3c(N(c4ccc(S(=O)(=O)c5ccc(N6c7ccccc7Sc7c6cccc7)cc5)cc4)c2ccc1)cccc3 |
| Title of publication | Achieving remarkable mechanochromism and white-light emission with thermally activated delayed fluorescence through the molecular heredity principle |
| Authors of publication | Xu, Bingjia; Mu, Yingxiao; Mao, Zhu; Xie, Zongliang; Wu, Haozhong; Zhang, Yi; Jin, Chongjun; Chi, Zhenguo; Liu, Siwei; Xu, Jiarui; Wu, Yuan-Chun; Lu, Po-Yen; Lien, Alan; Bryce, Martin R. |
| Journal of publication | Chem. Sci. |
| Year of publication | 2016 |
| Journal volume | 7 |
| Journal issue | 3 |
| Pages of publication | 2201 |
| a | 8.1912 ± 0.0003 Å |
| b | 20.1704 ± 0.0006 Å |
| c | 18.0457 ± 0.0006 Å |
| α | 90° |
| β | 97.807 ± 0.003° |
| γ | 90° |
| Cell volume | 2953.87 ± 0.17 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0543 |
| Residual factor for significantly intense reflections | 0.0429 |
| Weighted residual factors for significantly intense reflections | 0.1103 |
| Weighted residual factors for all reflections included in the refinement | 0.1197 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1542264.cif |
| 177731 | 2016-03-05 | cif/ Updating files of 1542263, 1542264, 1542265 Original log message: Adding full bibliography for 1542263--1542265.cif. |
1542264.cif |
| 174359 | 2016-01-12 | cif/ Adding structures of 1542263, 1542264, 1542265 via cif-deposit CGI script. |
1542264.cif |
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Users of the data should acknowledge the original authors of the
structural data.