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Information card for entry 4131060
Preview
| Coordinates | 4131060.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H29 B F4 N4 |
|---|---|
| Calculated formula | C27 H29 B F4 N4 |
| SMILES | N(=Nc1n(cc[n+]1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1ccccc1.[B](F)(F)(F)[F-] |
| Title of publication | Neutral Aminyl Radicals Derived from Azoimidazolium Dyes. |
| Authors of publication | Eymann, Léonard Y M; Tskhovrebov, Alexander G.; Sienkiewicz, Andrzej; Bila, José L; Živković, Ivica; Rønnow, Henrik M; Wodrich, Matthew D.; Vannay, Laurent; Corminboeuf, Clémence; Pattison, Philip; Solari, Euro; Scopelliti, Rosario; Severin, Kay |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 46 |
| Pages of publication | 15126 - 15129 |
| a | 14.7646 ± 0.0004 Å |
| b | 14.5195 ± 0.0003 Å |
| c | 25.3268 ± 0.0004 Å |
| α | 90° |
| β | 90.462 ± 0.002° |
| γ | 90° |
| Cell volume | 5429.2 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0605 |
| Residual factor for significantly intense reflections | 0.0594 |
| Weighted residual factors for significantly intense reflections | 0.1493 |
| Weighted residual factors for all reflections included in the refinement | 0.1499 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.149 |
| Diffraction radiation wavelength | 0.715 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4131060.cif |
| 241368 | 2019-11-25 | cif/ Adding structures of 4131060 via cif-deposit CGI script. |
4131060.cif |
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Users of the data should acknowledge the original authors of the
structural data.