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Information card for entry 1558744
Preview
| Coordinates | 1558744.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H18 N2 O2 S |
|---|---|
| Calculated formula | C18 H18 N2 O2 S |
| SMILES | s1c(/C=C(/C(=O)O)C#N)ccc1c1ccc(N(CC)CC)cc1 |
| Title of publication | Excited State Electron Transfer from Donor−π System–Acceptor Dyes to ZnO Nanocrystals |
| Authors of publication | Swedin, Rachel; Badgurjar, Deepak; Healy, Andrew; Harkins, Robin; Oehrlein, Amanda; Greenlund, Lindsey; Alshebber, Mohammed; Ripp, Nathan; Anderson, Nathaniel T.; Honzay, Benjamin R.; Pappenfus, Ted M.; Janzen, Daron E.; Blank, David A.; Gladfelter, Wayne L. |
| Journal of publication | The Journal of Physical Chemistry C |
| Year of publication | 2020 |
| Journal volume | 124 |
| Journal issue | 28 |
| Pages of publication | 15565 - 15573 |
| a | 9.4551 ± 0.0013 Å |
| b | 12.9619 ± 0.0018 Å |
| c | 13.7159 ± 0.0019 Å |
| α | 90° |
| β | 106.971 ± 0.008° |
| γ | 90° |
| Cell volume | 1607.8 ± 0.4 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 5 |
| 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 | 0.0564 |
| Residual factor for significantly intense reflections | 0.042 |
| Weighted residual factors for significantly intense reflections | 0.0947 |
| Weighted residual factors for all reflections included in the refinement | 0.1014 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71075 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. |
1558744.cif |
| 257153 | 2020-10-04 | cif/ Updating files of 1558744, 1558745 Original log message: Adding full bibliography for 1558744--1558745.cif. |
1558744.cif |
| 254753 | 2020-08-04 | cif/ Adding structures of 1558744 via cif-deposit CGI script. |
1558744.cif |
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Users of the data should acknowledge the original authors of the
structural data.