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Information card for entry 7126109
Preview
| Coordinates | 7126109.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C45 H37 N5 |
|---|---|
| Calculated formula | C45 H37 N5 |
| SMILES | N1c2c(C(c3ccccc13)(C)C)ccc1N(c3ccccc3C(c21)(C)C)c1ccc(cc1)c1nc(nc(n1)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 | 6.0216 ± 0.0006 Å |
| b | 15.6695 ± 0.0016 Å |
| c | 18.6718 ± 0.0019 Å |
| α | 99.624 ± 0.004° |
| β | 90.21 ± 0.004° |
| γ | 95.366 ± 0.004° |
| Cell volume | 1729 ± 0.3 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 297 ± 2 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 | 0.0648 |
| Residual factor for significantly intense reflections | 0.0484 |
| Weighted residual factors for significantly intense reflections | 0.125 |
| Weighted residual factors for all reflections included in the refinement | 0.14 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| 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. |
7126109.cif |
| 248734 | 2020-03-04 | cif/ Adding structures of 7126108, 7126109 via cif-deposit CGI script. |
7126109.cif |
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Users of the data should acknowledge the original authors of the
structural data.