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Information card for entry 1557141
Preview
| Coordinates | 1557141.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C68 H50 N2 O4 |
|---|---|
| Calculated formula | C68 H50 N2 O4 |
| SMILES | O=C1N(C(=O)c2ccc3c4c(ccc1c24)c1c2c3ccc3c4ccc5c6c4c(c(cc1)c23)ccc6c1ccc2c3c(ccc5c13)C(=O)N(C2=O)c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C |
| Title of publication | Singlet Fission in Quaterrylenediimide Thin Films |
| Authors of publication | Chen, Michelle; Powers-Riggs, Natalia E.; Coleman, Adam F.; Young, Ryan M.; Wasielewski, Michael R. |
| Journal of publication | The Journal of Physical Chemistry C |
| Year of publication | 2020 |
| a | 13.949 ± 0.003 Å |
| b | 15.719 ± 0.003 Å |
| c | 15.272 ± 0.003 Å |
| α | 90° |
| β | 107.438 ± 0.013° |
| γ | 90° |
| Cell volume | 3194.7 ± 1.1 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 99.99 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1661 |
| Residual factor for significantly intense reflections | 0.1205 |
| Weighted residual factors for significantly intense reflections | 0.3002 |
| Weighted residual factors for all reflections included in the refinement | 0.3549 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 247170 (current) | 2020-01-24 | cif/ Adding structures of 1557141 via cif-deposit CGI script. |
1557141.cif |
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Users of the data should acknowledge the original authors of the
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