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Information card for entry 7220980
Preview
| Coordinates | 7220980.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H20 B F4 N3 |
|---|---|
| Calculated formula | C26 H20 B F4 N3 |
| SMILES | [B](F)(F)(F)[F-].n1(c2c([n+](c1)C)cccc2)c1c2c3c4c(cccc4cc2)ccc3cc1.N#CC |
| Title of publication | Towards sustainable synthesis of pyren-1-yl azoliums via electrochemical oxidative C–N coupling |
| Authors of publication | de Robillard, Guillaume; Makni, Oumayma; Cattey, Hélène; Andrieu, Jacques; Devillers, Charles H. |
| Journal of publication | Green Chem. |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 9 |
| Pages of publication | 4669 |
| a | 8.5758 ± 0.0006 Å |
| b | 10.4878 ± 0.0007 Å |
| c | 12.8368 ± 0.0008 Å |
| α | 75.32 ± 0.002° |
| β | 78.092 ± 0.002° |
| γ | 74.019 ± 0.002° |
| Cell volume | 1062.06 ± 0.12 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0506 |
| Residual factor for significantly intense reflections | 0.0379 |
| Weighted residual factors for significantly intense reflections | 0.0934 |
| Weighted residual factors for all reflections included in the refinement | 0.1019 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7220980.cif |
| 162001 | 2015-10-09 | cif/ Updating files of 7220979, 7220980 Original log message: Adding full bibliography for 7220979--7220980.cif. |
7220980.cif |
| 139933 | 2015-07-03 | cif/ Adding structures of 7220979, 7220980 via cif-deposit CGI script. |
7220980.cif |
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Users of the data should acknowledge the original authors of the
structural data.