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Information card for entry 7126108
Preview
| Coordinates | 7126108.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C46 H38 N4 |
|---|---|
| Calculated formula | C46 H38 N4 |
| SMILES | N1c2c(C(c3ccccc13)(C)C)ccc1N(c3ccccc3C(c21)(C)C)c1ccc(cc1)c1nc(nc(c1)c1ccccc1)c1ccccc1 |
| Title of publication | A simple and effective strategy to lock the quasi-equatorial conformation of acridine by H-H repulsion for highly efficient thermally activated delayed fluorescence emitters. |
| Authors of publication | Chai, Danyang; Zeng, Xuan; Su, Xiaoxuan; Zhou, Changjiang; Zou, Yang; Zhong, Cheng; Gong, Shaolong; Yang, Chuluo |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2020 |
| Journal volume | 56 |
| Journal issue | 15 |
| Pages of publication | 2308 - 2311 |
| a | 22.5463 ± 0.0013 Å |
| b | 7.4089 ± 0.0005 Å |
| c | 22.2178 ± 0.0014 Å |
| α | 90° |
| β | 109.269 ± 0.004° |
| γ | 90° |
| Cell volume | 3503.4 ± 0.4 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 297 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.116 |
| Residual factor for significantly intense reflections | 0.0629 |
| Weighted residual factors for significantly intense reflections | 0.163 |
| Weighted residual factors for all reflections included in the refinement | 0.2062 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.952 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7126108.cif |
| 248734 | 2020-03-04 | cif/ Adding structures of 7126108, 7126109 via cif-deposit CGI script. |
7126108.cif |
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Users of the data should acknowledge the original authors of the
structural data.