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Information card for entry 1558850
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| Coordinates | 1558850.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Ph4PDI_PXX |
|---|---|
| Formula | C78 H56 N2 O6 |
| Calculated formula | C77 H57 N2 O6 |
| Title of publication | Charge-Transfer Biexciton Annihilation in a Donor-Acceptor Co-crystal yields High-Energy Long-Lived Charge Carriers |
| Authors of publication | Wasielewski, Michael R.; Schlesinger, Itai; Powers-Riggs, Natalia E; Logsdon, Jenna L.; Qi, Yue; Miller, Stephen A.; Tempelaar, Roel; Young, Ryan Michael |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| a | 6.9513 ± 0.0019 Å |
| b | 20.343 ± 0.007 Å |
| c | 22.59 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3194.5 ± 1.6 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100.1 K |
| Number of distinct elements | 4 |
| Space group number | 71 |
| Hermann-Mauguin space group symbol | I m m m |
| Hall space group symbol | -I 2 2 |
| Residual factor for all reflections | 0.138 |
| Residual factor for significantly intense reflections | 0.1087 |
| Weighted residual factors for significantly intense reflections | 0.3982 |
| Weighted residual factors for all reflections included in the refinement | 0.4373 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.881 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 255303 (current) | 2020-08-14 | cif/ Adding structures of 1558850 via cif-deposit CGI script. |
1558850.cif |
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