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Information card for entry 7245594
Preview
| Coordinates | 7245594.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C11 H16 F6 I N2 O P |
|---|---|
| Calculated formula | C11 H16 F6 I N2 O P |
| SMILES | [n+]1(cc(ccc1)NC(=O)C)C(CI)(C)C.[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | The Solid-state Hierarchy and Iodination Potential of [bis(3-acetaminopyridine)iodine(I)]PF6 |
| Authors of publication | Ward, Jas S. |
| Journal of publication | CrystEngComm |
| Year of publication | 2022 |
| a | 10.4701 ± 0.0001 Å |
| b | 14.7904 ± 0.0001 Å |
| c | 10.5256 ± 0.0001 Å |
| α | 90° |
| β | 100.659 ± 0.001° |
| γ | 90° |
| Cell volume | 1601.84 ± 0.02 Å3 |
| Cell temperature | 120 ± 0.1 K |
| Ambient diffraction temperature | 120 ± 0.1 K |
| Number of distinct elements | 7 |
| 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 | 0.0235 |
| Residual factor for significantly intense reflections | 0.0229 |
| Weighted residual factors for significantly intense reflections | 0.058 |
| Weighted residual factors for all reflections included in the refinement | 0.0584 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 278283 (current) | 2022-10-01 | cif/ Adding structures of 7245593, 7245594, 7245595, 7245596 via cif-deposit CGI script. |
7245594.cif |
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Users of the data should acknowledge the original authors of the
structural data.