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Information card for entry 1557732
Preview
| Coordinates | 1557732.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C53 H39 N5 O2 S |
|---|---|
| Calculated formula | C53 H39 N5 O2 S |
| SMILES | s1nc2c(n1)c(c1ccc(N(c3ccc(OC)cc3)c3ccc(OC)cc3)cc1)ccc2/C=C(c1ccc(c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1)\C#N |
| Title of publication | A highly emissive AIE-active luminophore exhibiting deep-red to near-infrared piezochromism and high-quality lasing |
| Authors of publication | Lv, Chunyan; Liu, Wangwang; Luo, Qing; Yi, Haiyan; Yu, Huakang; Yang, Zhongmin; Zou, Bo; Zhang, Yujian |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| Journal volume | 11 |
| Journal issue | 15 |
| Pages of publication | 4007 - 4015 |
| a | 10.3043 ± 0.0004 Å |
| b | 10.5271 ± 0.0005 Å |
| c | 21.1147 ± 0.0009 Å |
| α | 88.634 ± 0.001° |
| β | 86.866 ± 0.002° |
| γ | 70.331 ± 0.001° |
| Cell volume | 2153.5 ± 0.16 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1163 |
| Residual factor for significantly intense reflections | 0.0558 |
| Weighted residual factors for significantly intense reflections | 0.112 |
| Weighted residual factors for all reflections included in the refinement | 0.1385 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1557732.cif |
| 257378 | 2020-10-06 | cif/ Updating files of 1557732 Original log message: Adding full bibliography for 1557732.cif. |
1557732.cif |
| 251603 | 2020-05-05 | cif/ Updating files of 1557732 Original log message: Adding full bibliography for 1557732.cif. |
1557732.cif |
| 250031 | 2020-04-04 | cif/ Adding structures of 1557732 via cif-deposit CGI script. |
1557732.cif |
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