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Information card for entry 4516236
Preview
| Coordinates | 4516236.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C60 H62 Cl2 N6 O2 S |
|---|---|
| Calculated formula | C60 H62 Cl2 N6 O2 S |
| Title of publication | The use of Pyrimidine and Pyrazine Bridges as a Design Strategy to Improve the Performance of Thermally Activated Delayed Fluorescence Organic Light Emitting Diodes. |
| Authors of publication | Dos Santos, Paloma Lays; Chen, Dongyang; Rajamalli, Pachaiyappan; Matulaitis, Tomas; Cordes, David B.; Slawin, Alexandra M. Z.; Jacquemin, Denis; Zysman-Colman, Eli; Samuel, Ifor D. W. |
| Journal of publication | ACS applied materials & interfaces |
| Year of publication | 2019 |
| a | 11.92 ± 0.003 Å |
| b | 27.276 ± 0.005 Å |
| c | 16.301 ± 0.003 Å |
| α | 90° |
| β | 90.153 ± 0.006° |
| γ | 90° |
| Cell volume | 5299.9 ± 1.9 Å3 |
| Cell temperature | 93 K |
| Ambient diffraction temperature | 93 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1422 |
| Residual factor for significantly intense reflections | 0.1395 |
| Weighted residual factors for significantly intense reflections | 0.3642 |
| Weighted residual factors for all reflections included in the refinement | 0.3652 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.216 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4516236.cif |
| 231126 | 2019-11-22 | cif/ Adding structures of 4516236 via cif-deposit CGI script. |
4516236.cif |
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Users of the data should acknowledge the original authors of the
structural data.