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Information card for entry 7708565
Preview
| Coordinates | 7708565.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H22 I2 N2 O4 |
|---|---|
| Calculated formula | C22 H22 I2 N2 O4 |
| SMILES | [I](OC(=O)c1c(cccc1)C(=O)O[I][n]1ccc(cc1)CC)[n]1ccc(cc1)CC |
| Title of publication | Dihypoiodites Stabilised by 4-ethylpyridine through O-I-N Halogen Bonds |
| Authors of publication | Kramer, Eric; Yu, Shilin; Ward, Jas S.; Rissanen, Kari |
| Journal of publication | Dalton Transactions |
| Year of publication | 2021 |
| a | 8.1534 ± 0.0003 Å |
| b | 9.6858 ± 0.0004 Å |
| c | 15.4795 ± 0.0008 Å |
| α | 94.664 ± 0.004° |
| β | 95.181 ± 0.004° |
| γ | 107.477 ± 0.004° |
| Cell volume | 1153.67 ± 0.09 Å3 |
| Cell temperature | 120.01 ± 0.1 K |
| Ambient diffraction temperature | 120.01 ± 0.1 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 | 0.05 |
| Residual factor for significantly intense reflections | 0.0431 |
| Weighted residual factors for significantly intense reflections | 0.1167 |
| Weighted residual factors for all reflections included in the refinement | 0.127 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| 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 |
|---|---|---|---|
| 269960 (current) | 2021-10-15 | cif/ Adding structures of 7708565, 7708566, 7708567 via cif-deposit CGI script. |
7708565.cif |
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Users of the data should acknowledge the original authors of the
structural data.