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Information card for entry 7240456
Preview
| Coordinates | 7240456.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C4 I N O S3 |
|---|---|
| Calculated formula | C4 I N O S3 |
| SMILES | C1(=O)Sc2c(S1)sc(n2)I |
| Title of publication | Halogen bonded metal bis(dithiolene) 2D frameworks |
| Authors of publication | Hachem, Hadi; Jeannin, olivier; Fourmigue, Marc; Barriere, Frederic; Lorcy, Dominique |
| Journal of publication | CrystEngComm |
| Year of publication | 2020 |
| a | 9.017 ± 0.003 Å |
| b | 9.118 ± 0.003 Å |
| c | 9.594 ± 0.003 Å |
| α | 90° |
| β | 95.676 ± 0.013° |
| γ | 90° |
| Cell volume | 784.9 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.0843 |
| Residual factor for significantly intense reflections | 0.0521 |
| Weighted residual factors for significantly intense reflections | 0.1214 |
| Weighted residual factors for all reflections included in the refinement | 0.1477 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.091 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 251826 (current) | 2020-05-07 | cif/ Adding structures of 7240456, 7240457, 7240458, 7240459, 7240460 via cif-deposit CGI script. |
7240456.cif |
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Users of the data should acknowledge the original authors of the
structural data.