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Information card for entry 1552979
Preview
| Coordinates | 1552979.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H17 F3 N2 O3 S |
|---|---|
| Calculated formula | C17 H17 F3 N2 O3 S |
| SMILES | S(=O)(=O)([O-])C(F)(F)F.n1(c[n+](c2c1ccc(c2)C)c1ccc(cc1)C)C |
| Title of publication | Direct cleavage of the NN bond of azobenzenes by MeOTf leading to N-arylbenzimidazoles |
| Authors of publication | Yan, Xiaoyu; Yi, Xiangli; Xi, Chanjuan |
| Journal of publication | Org. Chem. Front. |
| Year of publication | 2014 |
| Journal volume | 1 |
| Journal issue | 6 |
| Pages of publication | 657 |
| a | 13.555 ± 0.003 Å |
| b | 8.9872 ± 0.0018 Å |
| c | 15.716 ± 0.003 Å |
| α | 90° |
| β | 112.99 ± 0.03° |
| γ | 90° |
| Cell volume | 1762.5 ± 0.7 Å3 |
| Cell temperature | 173.15 K |
| Ambient diffraction temperature | 173.15 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for significantly intense reflections | 0.0593 |
| Weighted residual factors for significantly intense reflections | 0.1576 |
| Weighted residual factors for all reflections included in the refinement | 0.1672 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.171 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 232926 (current) | 2019-11-23 | cif/ Adding structures of 1552979, 1552980 via cif-deposit CGI script. |
1552979.cif |
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