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Information card for entry 8000285
Preview
| Coordinates | 8000285.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C54 H34 N2 O |
|---|---|
| Calculated formula | C54 H34 N2 O |
| SMILES | O=C(c1ccc(c2c3ccccc3c(c3c2cccc3)c2ccc(c3n(c4c(n3)c3c(cccc3)c3c4cccc3)c3ccccc3)cc2)cc1)c1ccccc1 |
| Title of publication | Fine Modulation of the Higher-Order Excitonic States toward More Efficient Conversion from Upper-Level Triplet to Singlet. |
| Authors of publication | Xu, Yuwei; Wang, Cong; Zhou, Xuehong; Zhou, Jiadong; Guo, Xiaomin; Liang, Xiaoming; Hu, Dehua; Li, Feng; Ma, Dongge; Ma, Yuguang |
| Journal of publication | The journal of physical chemistry letters |
| Year of publication | 2019 |
| Pages of publication | 6878 - 6884 |
| a | 21.349 ± 0.0009 Å |
| b | 5.8099 ± 0.0002 Å |
| c | 31.5108 ± 0.0013 Å |
| α | 90° |
| β | 109.762 ± 0.004° |
| γ | 90° |
| Cell volume | 3678.3 ± 0.3 Å3 |
| Cell temperature | 99.9 ± 0.7 K |
| Ambient diffraction temperature | 99.9 ± 0.7 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0768 |
| Residual factor for significantly intense reflections | 0.0674 |
| Weighted residual factors for significantly intense reflections | 0.1795 |
| Weighted residual factors for all reflections included in the refinement | 0.1897 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| 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 |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8000285.cif |
| 219630 | 2019-10-28 | cif/ Adding structures of 8000285 via cif-deposit CGI script. |
8000285.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.