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Information card for entry 4036274
Preview
| Coordinates | 4036274.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H9 N3 S2 |
|---|---|
| Calculated formula | C16 H9 N3 S2 |
| SMILES | S(C#N)c1n2c(sc3c2cccc3)nc1c1ccccc1 |
| Title of publication | Metal-Free Thiocyanation of Imidazoheterocycles through Visible Light Photoredox Catalysis. |
| Authors of publication | Mitra, Shubhanjan; Ghosh, Monoranjan; Mishra, Subhajit; Hajra, Alakananda |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 16 |
| Pages of publication | 8275 - 8281 |
| a | 14.9074 ± 0.0006 Å |
| b | 7.1186 ± 0.0003 Å |
| c | 26.7266 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2836.2 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0827 |
| Residual factor for significantly intense reflections | 0.0642 |
| Weighted residual factors for significantly intense reflections | 0.2326 |
| Weighted residual factors for all reflections included in the refinement | 0.25 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.003 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 234491 (current) | 2019-11-23 | cif/ Adding structures of 4036274 via cif-deposit CGI script. |
4036274.cif |
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Users of the data should acknowledge the original authors of the
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