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Information card for entry 4036190
Preview
| Coordinates | 4036190.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H8 N2 S3 |
|---|---|
| Calculated formula | C14 H8 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 | 12.7329 ± 0.0003 Å |
| b | 9.8758 ± 0.0002 Å |
| c | 20.0466 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2520.81 ± 0.1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0614 |
| Residual factor for significantly intense reflections | 0.0479 |
| Weighted residual factors for significantly intense reflections | 0.1323 |
| Weighted residual factors for all reflections included in the refinement | 0.1381 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.15 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4036190.cif |
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Users of the data should acknowledge the original authors of the
structural data.