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Information card for entry 2022104
Preview
| Coordinates | 2022104.cif |
|---|---|
| Structure factors | 2022104.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,3,5,6-Tetrafluoro-1,4-diiodobenzene dimethyl sulfoxide |
|---|---|
| Formula | C8 H6 F4 I2 O S |
| Calculated formula | C8 H6 F4 I2 O S |
| Title of publication | Polymorphism and phase transformation in the dimethyl sulfoxide solvate of 2,3,5,6-tetrafluoro-1,4-diiodobenzene |
| Authors of publication | Bond, Andrew D.; Truscott, Chris L. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 5 |
| Pages of publication | 524 - 529 |
| a | 12.8308 ± 0.0006 Å |
| b | 21.3307 ± 0.0012 Å |
| c | 4.6463 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1271.65 ± 0.11 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 62 |
| Hermann-Mauguin space group symbol | P n m a |
| Hall space group symbol | -P 2ac 2n |
| Residual factor for all reflections | 0.0637 |
| Residual factor for significantly intense reflections | 0.0333 |
| Weighted residual factors for significantly intense reflections | 0.0747 |
| Weighted residual factors for all reflections included in the refinement | 0.0862 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 251353 (current) | 2020-05-01 | cif/ hkl/ Adding structures of 2022104, 2022105, 2022106 via cif-deposit CGI script. |
2022104.cif 2022104.hkl |
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Users of the data should acknowledge the original authors of the
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