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Information card for entry 1555258
Preview
| Coordinates | 1555258.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C9 H5 Cl2 N3 S |
|---|---|
| Calculated formula | C9 H5 Cl2 N3 S |
| SMILES | C1(=NSN=C(C1=Nc1ccccc1)Cl)Cl |
| Title of publication | Synthesis of N-Aryl-3,5-dichloro-4H-1,2,6-thiadiazin-4-imines from 3,4,4,5-Tetrachloro-4H-1,2,6-thiadiazine. |
| Authors of publication | Kalogirou, Andreas S.; Manoli, Maria; Koutentis, Panayiotis A. |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 16 |
| Pages of publication | 4118 - 4121 |
| a | 6.9189 ± 0.0001 Å |
| b | 13.8264 ± 0.0003 Å |
| c | 21.5767 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2064.1 ± 0.07 Å3 |
| Cell temperature | 100 ± 0.2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0317 |
| Residual factor for significantly intense reflections | 0.0315 |
| Weighted residual factors for significantly intense reflections | 0.0835 |
| Weighted residual factors for all reflections included in the refinement | 0.0838 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.111 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 238431 (current) | 2019-11-24 | cif/ Adding structures of 1555258 via cif-deposit CGI script. |
1555258.cif |
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Users of the data should acknowledge the original authors of the
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