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Information card for entry 2312576
Preview
| Coordinates | 2312576.cif |
|---|---|
| Structure factors | 2312576.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-(Dimethylamino)pyridine–1,2,4,5-tetrachloro-3,6-diiodobenzene (2/1) |
|---|---|
| Formula | C20 H20 Cl4 I2 N4 |
| Calculated formula | C20 H20 Cl4 I2 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 | 8.168 ± 0.0003 Å |
| b | 9.129 ± 0.0004 Å |
| c | 9.8118 ± 0.0003 Å |
| α | 103.727 ± 0.003° |
| β | 107.165 ± 0.003° |
| γ | 112.18 ± 0.004° |
| Cell volume | 594.91 ± 0.05 Å3 |
| Cell temperature | 99.9 ± 0.7 K |
| Ambient diffraction temperature | 99.9 ± 0.7 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0386 |
| Residual factor for significantly intense reflections | 0.0378 |
| Weighted residual factors for significantly intense reflections | 0.1055 |
| Weighted residual factors for all reflections included in the refinement | 0.1067 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0238 |
| 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 |
|---|---|---|---|
| 294106 (current) | 2024-08-14 | cif/ hkl/ Adding structures of 2312576, 2312577, 2312578, 2312579 via cif-deposit CGI script. |
2312576.cif 2312576.hkl |
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Users of the data should acknowledge the original authors of the
structural data.