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Information card for entry 7708566
Preview
| Coordinates | 7708566.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H18 F4 I2 N2 O4 |
|---|---|
| Calculated formula | C22 H18 F4 I2 N2 O4 |
| SMILES | [I](OC(=O)c1c(c(F)c(F)c(F)c1F)C(O[I][n]1ccc(cc1)CC)=O)[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 | 9.8812 ± 0.0003 Å |
| b | 32.4911 ± 0.0007 Å |
| c | 7.4264 ± 0.0002 Å |
| α | 90° |
| β | 91.42 ± 0.002° |
| γ | 90° |
| Cell volume | 2383.52 ± 0.11 Å3 |
| Cell temperature | 120 ± 0.1 K |
| Ambient diffraction temperature | 120 ± 0.1 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 | 0.0538 |
| Residual factor for significantly intense reflections | 0.0475 |
| Weighted residual factors for significantly intense reflections | 0.1319 |
| Weighted residual factors for all reflections included in the refinement | 0.1368 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.204 |
| 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. |
7708566.cif |
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Users of the data should acknowledge the original authors of the
structural data.