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Information card for entry 1557373
Preview
| Coordinates | 1557373.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C48 H36 N2 O4 S |
|---|---|
| Calculated formula | C48 H36 N2 O4 S |
| SMILES | s1c2cc(N(c3ccc(OC)cc3)c3ccc(OC)cc3)c3c4c2c2c1cc(N(c1ccc(OC)cc1)c1ccc(OC)cc1)c1c2c(c4ccc3)ccc1 |
| Title of publication | D–π–D molecular semiconductors for perovskite solar cells: the superior role of helical versus planar π-linkers |
| Authors of publication | Xu, Niansheng; Zheng, Aibin; Wei, Yuefang; Yuan, Yi; Zhang, Jing; Lei, Ming; Wang, Peng |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| Journal volume | 11 |
| Journal issue | 13 |
| Pages of publication | 3418 - 3426 |
| a | 9.2973 ± 0.0003 Å |
| b | 11.5371 ± 0.0004 Å |
| c | 17.8524 ± 0.0006 Å |
| α | 99.629 ± 0.001° |
| β | 101.049 ± 0.001° |
| γ | 97.562 ± 0.001° |
| Cell volume | 1826.25 ± 0.11 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 169.99 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 | 0.0566 |
| Residual factor for significantly intense reflections | 0.0453 |
| Weighted residual factors for significantly intense reflections | 0.1154 |
| Weighted residual factors for all reflections included in the refinement | 0.1241 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| 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. |
1557373.cif |
| 257349 | 2020-10-06 | cif/ Updating files of 1557372, 1557373, 1557374 Original log message: Adding full bibliography for 1557372--1557374.cif. |
1557373.cif |
| 250238 | 2020-04-05 | cif/ Updating files of 1557372, 1557373, 1557374 Original log message: Adding full bibliography for 1557372--1557374.cif. |
1557373.cif |
| 248427 | 2020-02-25 | cif/ Adding structures of 1557372, 1557373, 1557374 via cif-deposit CGI script. |
1557373.cif |
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