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Information card for entry 2312578
Preview
| Coordinates | 2312578.cif |
|---|---|
| Structure factors | 2312578.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-(Dimethylamino)pyridine–1-bromo-4-iodo-2,3,5,6-tetrafluorobenzene (2/1) |
|---|---|
| Formula | C20 H20 Br F4 I N4 |
| Calculated formula | C20 H20 Br F4 I N4 |
| Title of publication | Role of secondary interactions in a series of 2:1 halogen-bonded cocrystals formed between 4-(dimethylamino)pyridine and ditopic halogen-bond donors. |
| Authors of publication | Bosch, Eric; Bowling, Nathan P. |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2024 |
| Journal volume | 80 |
| Journal issue | 9 |
| a | 7.3898 ± 0.0001 Å |
| b | 16.212 ± 0.0002 Å |
| c | 9.4236 ± 0.0001 Å |
| α | 90° |
| β | 106.304 ± 0.002° |
| γ | 90° |
| Cell volume | 1083.58 ± 0.03 Å3 |
| Cell temperature | 100.01 ± 0.15 K |
| Ambient diffraction temperature | 100.01 ± 0.15 K |
| Number of distinct elements | 6 |
| 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 | 0.0348 |
| Residual factor for significantly intense reflections | 0.0341 |
| Weighted residual factors for significantly intense reflections | 0.0797 |
| Weighted residual factors for all reflections included in the refinement | 0.08 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9978 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 294106 (current) | 2024-08-14 | cif/ hkl/ Adding structures of 2312576, 2312577, 2312578, 2312579 via cif-deposit CGI script. |
2312578.cif 2312578.hkl |
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