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Information card for entry 1574879
Preview
| Coordinates | 1574879.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C47 H52 F3 N O9 S3 |
|---|---|
| Calculated formula | C47 H52 F3 N O9 S3 |
| Title of publication | Valence State Engineering in Multi-Heteroatom-Doped PAHs: A Strategy for Tunable Photophysical Properties and Phototheranostic Potentials |
| Authors of publication | Ma, Yao; Li, Dongxu; Chen, Xin; Hua, Xinqiang; Yuan, Cheng-Shan; Wang, Jianguo; Liu, Zitong; Zhang, Hao-Li; Shao, Xiangfeng |
| Journal of publication | Chemical Science |
| Year of publication | 2025 |
| a | 9.106 ± 0.0001 Å |
| b | 18.7587 ± 0.0002 Å |
| c | 25.8895 ± 0.0002 Å |
| α | 90° |
| β | 93.085 ± 0.001° |
| γ | 90° |
| Cell volume | 4415.95 ± 0.08 Å3 |
| Cell temperature | 149.99 ± 0.1 K |
| Ambient diffraction temperature | 149.99 ± 0.1 K |
| Number of distinct elements | 6 |
| 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 | 0.0592 |
| Residual factor for significantly intense reflections | 0.0502 |
| Weighted residual factors for significantly intense reflections | 0.1327 |
| Weighted residual factors for all reflections included in the refinement | 0.1386 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| 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 |
|---|---|---|---|
| 300096 (current) | 2025-06-17 | cif/ Adding structures of 1574877, 1574878, 1574879 via cif-deposit CGI script. |
1574879.cif |
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Users of the data should acknowledge the original authors of the
structural data.