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Information card for entry 8000475
Preview
| Coordinates | 8000475.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C36 H34 N4 O |
|---|---|
| Calculated formula | C36 H34 N4 O |
| SMILES | O(c1c(c(cc2c(c(nc(N3CCCCC3)c12)C)c1ccc(N(c2ccccc2)c2ccccc2)cc1)C)C#N)C |
| Title of publication | Excitation-Dependent Triplet-Singlet Intensity from Organic Host-Guest Materials: Tunable Color, White-Light Emission, and Room-Temperature Phosphorescence. |
| Authors of publication | Wang, Dan; Xie, Yufeng; Wu, Xinghui; Lei, Yunxiang; Zhou, Yunbing; Cai, Zhengxu; Liu, Miaochang; Wu, Huayue; Huang, Xiaobo; Dong, Yuping |
| Journal of publication | The journal of physical chemistry letters |
| Year of publication | 2021 |
| Journal volume | 12 |
| Journal issue | 7 |
| Pages of publication | 1814 - 1821 |
| a | 17.7928 ± 0.0005 Å |
| b | 6.5327 ± 0.0002 Å |
| c | 24.6135 ± 0.0007 Å |
| α | 90° |
| β | 98.498 ± 0.001° |
| γ | 90° |
| Cell volume | 2829.54 ± 0.14 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0691 |
| Residual factor for significantly intense reflections | 0.0449 |
| Weighted residual factors for significantly intense reflections | 0.101 |
| Weighted residual factors for all reflections included in the refinement | 0.1173 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
8000475.cif |
| 262449 | 2021-03-04 | cif/ Updating files of 8000474, 8000475, 8000476, 8000477 Original log message: Adding full bibliography for 8000474--8000477.cif. |
8000475.cif |
| 261927 | 2021-02-13 | cif/ Adding structures of 8000475 via cif-deposit CGI script. |
8000475.cif |
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Users of the data should acknowledge the original authors of the
structural data.