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Information card for entry 1551908
Preview
| Coordinates | 1551908.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H13 B F2 N4 |
|---|---|
| Calculated formula | C15 H13 B F2 N4 |
| SMILES | F[B]1(F)N(N=C(c2[n]1cccc2)C#N)c1c(cccc1C)C |
| Title of publication | Suppression of Kasha's rule as a mechanism for fluorescent molecular rotors and aggregation-induced emission |
| Authors of publication | Hai Qian; Morgan E. Cousins; Erik H. Horak; Audrey Wakefield; Matthew D. Liptak; Ivan Aprahamian |
| Journal of publication | Nature Chemistry |
| Year of publication | 2017 |
| Journal volume | 9 |
| Pages of publication | 83 - 87 |
| a | 13.747 ± 0.002 Å |
| b | 8.8403 ± 0.0013 Å |
| c | 12.9567 ± 0.0018 Å |
| α | 90° |
| β | 114.796 ± 0.002° |
| γ | 90° |
| Cell volume | 1429.4 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173.15 K |
| Number of distinct elements | 5 |
| 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 | 0.087 |
| Residual factor for significantly intense reflections | 0.0496 |
| Weighted residual factors for significantly intense reflections | 0.1372 |
| Weighted residual factors for all reflections included in the refinement | 0.1648 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
1551908.cif |
| 216572 | 2019-06-26 | cif/ Adding structures of 1551908 via cif-deposit CGI script. |
1551908.cif |
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Users of the data should acknowledge the original authors of the
structural data.