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Information card for entry 2022698
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| Coordinates | 2022698.cif |
|---|---|
| Structure factors | 2022698.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Bromo-5-(4-iodophenyl)-1,3,4-thiadiazole |
|---|---|
| Formula | C8 H4 Br I N2 S |
| Calculated formula | C8 H4 Br I N2 S |
| SMILES | c1(ccc(cc1)I)c1nnc(s1)Br |
| Title of publication | Competition between chalcogen and halogen bonding assessed through isostructural species |
| Authors of publication | De Silva, Viraj; Magueres, Pierre Le; Averkiev, Boris B.; Aakeröy, Christer B. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 12 |
| a | 10.9919 ± 0.0002 Å |
| b | 6.9945 ± 0.0001 Å |
| c | 26.4076 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2030.29 ± 0.06 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0229 |
| Residual factor for significantly intense reflections | 0.021 |
| Weighted residual factors for significantly intense reflections | 0.0509 |
| Weighted residual factors for all reflections included in the refinement | 0.0517 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 279171 (current) | 2022-11-10 | cif/ hkl/ Adding structures of 2022695, 2022696, 2022697, 2022698 via cif-deposit CGI script. |
2022698.cif 2022698.hkl |
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Users of the data should acknowledge the original authors of the
structural data.