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Information card for entry 1565373
Preview
| Coordinates | 1565373.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H8 Cl4 N2 S |
|---|---|
| Calculated formula | C14 H8 Cl4 N2 S |
| SMILES | Clc1c(c2N=C(N=S(c2cc1Cl)Cl)c1ccccc1)CCl |
| Title of publication | A short, versatile route towards benzothiadiazinyl radicals. |
| Authors of publication | Borys, Andryj M.; Clark, Ewan R.; Saines, Paul J.; Alberola, Antonio; Rawson, Jeremy M. |
| Journal of publication | Chemical science |
| Year of publication | 2021 |
| Journal volume | 13 |
| Journal issue | 1 |
| Pages of publication | 149 - 158 |
| a | 8.9856 ± 0.0005 Å |
| b | 9.2182 ± 0.0003 Å |
| c | 9.374 ± 0.0006 Å |
| α | 103.868 ± 0.004° |
| β | 94.53 ± 0.005° |
| γ | 95.061 ± 0.004° |
| Cell volume | 746.85 ± 0.07 Å3 |
| Cell temperature | 150 ± 0.1 K |
| Ambient diffraction temperature | 150 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0275 |
| Residual factor for significantly intense reflections | 0.0267 |
| Weighted residual factors for significantly intense reflections | 0.0724 |
| Weighted residual factors for all reflections included in the refinement | 0.073 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288248 (current) | 2023-12-12 | cif/ Removed the misspelt '_symmetry_space_group_name_h-m_alt' data name since the same space group information is already provided using proper data names. |
1565373.cif |
| 272564 | 2022-02-04 | cif/ Updating files of 1565368, 1565369, 1565370, 1565371, 1565372, 1565373, 1565374, 1565375, 1565376, 1565377, 1565378, 1565379, 1565380, 1565381, 1565382, 1565383, 1565384, 1565385 Original log message: Adding full bibliography for 1565368--1565385.cif. |
1565373.cif |
| 270841 | 2021-11-24 | cif/ Adding structures of 1565368, 1565369, 1565370, 1565371, 1565372, 1565373, 1565374, 1565375, 1565376, 1565377, 1565378, 1565379, 1565380, 1565381, 1565382, 1565383, 1565384, 1565385 via cif-deposit CGI script. |
1565373.cif |
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Users of the data should acknowledge the original authors of the
structural data.