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Information card for entry 4036191
Preview
| Coordinates | 4036191.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H6 F2 N2 S3 |
|---|---|
| Calculated formula | C14 H6 F2 N2 S3 |
| Title of publication | Effect of fluorination of 2,1,3-benzothiadiazole. |
| Authors of publication | Nielsen, Christian B.; White, Andrew J. P.; McCulloch, Iain |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 10 |
| Pages of publication | 5045 - 5048 |
| a | 15.734 ± 0.0009 Å |
| b | 4.8131 ± 0.0002 Å |
| c | 17.7517 ± 0.0008 Å |
| α | 90° |
| β | 104.822 ± 0.005° |
| γ | 90° |
| Cell volume | 1299.59 ± 0.11 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 5 |
| 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 | 0.058 |
| Residual factor for significantly intense reflections | 0.0453 |
| Weighted residual factors for significantly intense reflections | 0.1167 |
| Weighted residual factors for all reflections included in the refinement | 0.1259 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 234366 (current) | 2019-11-23 | cif/ Adding structures of 4036190, 4036191 via cif-deposit CGI script. |
4036191.cif |
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Users of the data should acknowledge the original authors of the
structural data.