Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2312579
Preview
| Coordinates | 2312579.cif |
|---|---|
| Structure factors | 2312579.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-(Dimethylamino)pyridine–1,2-dibromo-4,5-difluoro-3,6-diiodobenzene (2/1) |
|---|---|
| Formula | C20 H20 Br2 F2 I2 N4 |
| Calculated formula | C20 H20 Br2 F2 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 | 9.6158 ± 0.0004 Å |
| b | 9.7518 ± 0.0004 Å |
| c | 14.8423 ± 0.0007 Å |
| α | 74.473 ± 0.004° |
| β | 85.82 ± 0.004° |
| γ | 61.476 ± 0.004° |
| Cell volume | 1175.73 ± 0.1 Å3 |
| Cell temperature | 99.9 ± 0.4 K |
| Ambient diffraction temperature | 99.9 ± 0.4 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.051 |
| Residual factor for significantly intense reflections | 0.0494 |
| Weighted residual factors for significantly intense reflections | 0.1395 |
| Weighted residual factors for all reflections included in the refinement | 0.1417 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0304 |
| 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. |
2312579.cif 2312579.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.