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Information card for entry 1554232
Preview
| Coordinates | 1554232.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | DPAc-6PyPM |
|---|---|
| Chemical name | DPAc-6PyPM |
| Formula | C46 H32 N4 |
| Calculated formula | C46 H32 N4 |
| SMILES | N1(c2ccc(cc2)c2cc(nc(n2)c2ccccc2)c2ccccn2)c2c(C(c3ccccc3)(c3ccccc3)c3ccccc13)cccc2 |
| Title of publication | Manipulating the positions of CH⋯N in acceptors of pyrimidine–pyridine hybrids for highly efficient sky-blue thermally activated delayed fluorescent OLEDs |
| Authors of publication | Zhang, Qing; Sun, Shuaiqiang; Lv, Xialei; Liu, Wei; Zeng, Hongxia; Guo, Runda; Ye, Shaofeng; Leng, Panpan; Xiang, Songpo; Wang, Lei |
| Journal of publication | Materials Chemistry Frontiers |
| Year of publication | 2018 |
| Journal volume | 2 |
| Journal issue | 11 |
| Pages of publication | 2054 |
| a | 9.36291 ± 0.00019 Å |
| b | 10.3424 ± 0.0003 Å |
| c | 18.1892 ± 0.0005 Å |
| α | 97.675 ± 0.002° |
| β | 91.13 ± 0.002° |
| γ | 109.359 ± 0.002° |
| Cell volume | 1643.02 ± 0.08 Å3 |
| Cell temperature | 100.01 ± 0.13 K |
| Ambient diffraction temperature | 100.01 ± 0.13 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0667 |
| Residual factor for significantly intense reflections | 0.0621 |
| Weighted residual factors for significantly intense reflections | 0.1632 |
| Weighted residual factors for all reflections included in the refinement | 0.1667 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
1554232.cif |
| 237043 | 2019-11-24 | cif/ Adding structures of 1554231, 1554232 via cif-deposit CGI script. |
1554232.cif |
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Users of the data should acknowledge the original authors of the
structural data.