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Information card for entry 7155755
Preview
| Coordinates | 7155755.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C3 Br N |
|---|---|
| Calculated formula | C3 Br N |
| SMILES | C(#CC#N)Br |
| Title of publication | One-step synthesis of conjugated enynenitriles from bromocyanoacetylene. |
| Authors of publication | Ligny, Romain; Gauthier, Etienne S.; Yáñez, Manuel; Roisnel, Thierry; Guillemin, Jean-Claude; Trolez, Yann |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2017 |
| a | 5.095 ± 0.001 Å |
| b | 6.1734 ± 0.0013 Å |
| c | 6.2035 ± 0.0014 Å |
| α | 90° |
| β | 95.735 ± 0.009° |
| γ | 90° |
| Cell volume | 194.14 ± 0.07 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 3 |
| Space group number | 11 |
| Hermann-Mauguin space group symbol | P 1 21/m 1 |
| Hall space group symbol | -P 2yb |
| Residual factor for all reflections | 0.03 |
| Residual factor for significantly intense reflections | 0.0289 |
| Weighted residual factors for significantly intense reflections | 0.0711 |
| Weighted residual factors for all reflections included in the refinement | 0.0719 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.217 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198578 (current) | 2017-07-08 | cif/ Adding structures of 7155755, 7155756 via cif-deposit CGI script. |
7155755.cif |
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Users of the data should acknowledge the original authors of the
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