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Information card for entry 4514558
Preview
| Coordinates | 4514558.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C37 H29 N3 |
|---|---|
| Calculated formula | C37 H29 N3 |
| SMILES | c12c(C(C)(c3c(N2c2ccc(c4cc(cc(c4)c4cccnc4)c4cccnc4)cc2)cccc3)C)cccc1 |
| Title of publication | Universal Bipolar Host Materials for Blue, Green, and Red Phosphorescent OLEDs with Excellent Efficiencies and Small-Efficiency Roll-Off. |
| Authors of publication | Hu, Shimin; Zeng, Jiajie; Zhu, Xiangyu; Guo, Jingjing; Chen, Shuming; Zhao, Zujin; Tang, Ben Zhong |
| Journal of publication | ACS applied materials & interfaces |
| Year of publication | 2019 |
| Journal volume | 11 |
| Journal issue | 30 |
| Pages of publication | 27134 - 27144 |
| a | 10.5987 ± 0.0002 Å |
| b | 19.9171 ± 0.0004 Å |
| c | 12.7408 ± 0.0003 Å |
| α | 90° |
| β | 102.209 ± 0.002° |
| γ | 90° |
| Cell volume | 2628.69 ± 0.1 Å3 |
| Cell temperature | 100 ± 0.6 K |
| Ambient diffraction temperature | 100 ± 0.6 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.0545 |
| Residual factor for significantly intense reflections | 0.0522 |
| Weighted residual factors for significantly intense reflections | 0.1375 |
| Weighted residual factors for all reflections included in the refinement | 0.1397 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| 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 |
|---|---|---|---|
| 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. |
4514558.cif |
| 219743 | 2019-10-28 | cif/ Adding structures of 4514558 via cif-deposit CGI script. |
4514558.cif |
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Users of the data should acknowledge the original authors of the
structural data.