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Information card for entry 1547095
Preview
| Coordinates | 1547095.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H10 I N |
|---|---|
| Calculated formula | C14 H10 I N |
| SMILES | I/C(=C(C#N)\C)c1ccc2ccccc2c1 |
| Title of publication | Copper-Catalyzed Regio- and Stereoselective Iodocyanation and Dicyanation of Alkynes with Cyanogen Iodide. |
| Authors of publication | Sakata, Naoki; Sasakura, Kohei; Matsushita, Gaku; Okamoto, Kazuhiro; Ohe, Kouichi |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 13 |
| Pages of publication | 3422 - 3425 |
| a | 10.89 ± 0.003 Å |
| b | 12.636 ± 0.003 Å |
| c | 8.646 ± 0.002 Å |
| α | 90° |
| β | 94.343 ± 0.003° |
| γ | 90° |
| Cell volume | 1186.3 ± 0.5 Å3 |
| Cell temperature | 143 K |
| Ambient diffraction temperature | 143 K |
| Number of distinct elements | 4 |
| 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 | 0.0247 |
| Residual factor for significantly intense reflections | 0.0209 |
| Weighted residual factors for significantly intense reflections | 0.0574 |
| Weighted residual factors for all reflections included in the refinement | 0.0586 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 200613 (current) | 2017-09-12 | cif/ Adding structures of 1547095 via cif-deposit CGI script. |
1547095.cif |
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Users of the data should acknowledge the original authors of the
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