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Information card for entry 1544298
Preview
| Coordinates | 1544298.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C38 H26 N2 S |
|---|---|
| Calculated formula | C38 H26 N2 S |
| SMILES | s1nc2c(n1)c(ccc2c1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1)c1ccccc1 |
| 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 | 17.9549 ± 0.0011 Å |
| b | 5.7818 ± 0.0003 Å |
| c | 55.027 ± 0.003 Å |
| α | 90° |
| β | 91.498 ± 0.005° |
| γ | 90° |
| Cell volume | 5710.5 ± 0.6 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.1152 |
| Residual factor for significantly intense reflections | 0.0788 |
| Weighted residual factors for significantly intense reflections | 0.2292 |
| Weighted residual factors for all reflections included in the refinement | 0.2809 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| 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. |
1544298.cif |
| 187939 | 2016-11-06 | cif/ Updating files of 1544298, 1544299 Original log message: Adding full bibliography for 1544298--1544299.cif. |
1544298.cif |
| 187375 | 2016-10-18 | cif/ Adding structures of 1544298 via cif-deposit CGI script. |
1544298.cif |
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Users of the data should acknowledge the original authors of the
structural data.