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Information card for entry 1544299
Preview
| Coordinates | 1544299.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C39 H28 N2 S |
|---|---|
| Calculated formula | C39 H28 N2 S |
| SMILES | s1nc2c(ccc(c3ccc(cc3)C(=C(c3ccccc3)c3ccccc3)c3ccccc3)c2n1)c1ccc(cc1)C |
| Title of publication | Multi-Stimuli Responsive Donor–Acceptor Tetraphenylethylene Substituted Benzothiadiazoles |
| Authors of publication | Jadhav, Thaksen; Dhokale, Bhausaheb; Patil, Yuvraj; Mobin, Shaikh M.; Misra, Rajneesh |
| Journal of publication | The Journal of Physical Chemistry C |
| Year of publication | 2016 |
| Journal volume | 120 |
| Journal issue | 42 |
| Pages of publication | 24030 |
| a | 5.9323 ± 0.0003 Å |
| b | 9.0092 ± 0.0005 Å |
| c | 28.6842 ± 0.0016 Å |
| α | 91.068 ± 0.004° |
| β | 90.99 ± 0.004° |
| γ | 101.891 ± 0.004° |
| Cell volume | 1499.53 ± 0.14 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0967 |
| Residual factor for significantly intense reflections | 0.061 |
| Weighted residual factors for significantly intense reflections | 0.1419 |
| Weighted residual factors for all reflections included in the refinement | 0.1647 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.097 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
1544299.cif |
| 187939 | 2016-11-06 | cif/ Updating files of 1544298, 1544299 Original log message: Adding full bibliography for 1544298--1544299.cif. |
1544299.cif |
| 187376 | 2016-10-18 | cif/ Adding structures of 1544299 via cif-deposit CGI script. |
1544299.cif |
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Users of the data should acknowledge the original authors of the
structural data.