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Information card for entry 7126960
Preview
| Coordinates | 7126960.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Hexachlorocyclopentadien |
|---|---|
| Formula | C5 Cl6 |
| Calculated formula | C5 Cl6 |
| SMILES | ClC1=C(Cl)C(Cl)(Cl)C(=C1Cl)Cl |
| Title of publication | The [2+2] cycloaddition product of perhalogenated cyclopentadienyl cations: structural characterization of salts of the [C<sub>10</sub>Cl<sub>10</sub>]<sup>2+</sup> and [C<sub>10</sub>Br<sub>10</sub>]<sup>2+</sup> dications. |
| Authors of publication | Rupf, Susanne Margot; Pröhm, Patrick; Malischewski, Moritz |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2020 |
| Journal volume | 56 |
| Journal issue | 68 |
| Pages of publication | 9834 - 9837 |
| a | 8.2289 ± 0.0004 Å |
| b | 10.3003 ± 0.0005 Å |
| c | 12.507 ± 0.0006 Å |
| α | 97.189 ± 0.002° |
| β | 107.491 ± 0.002° |
| γ | 111.379 ± 0.002° |
| Cell volume | 908.04 ± 0.08 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 2 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0244 |
| Residual factor for significantly intense reflections | 0.0206 |
| Weighted residual factors for significantly intense reflections | 0.0515 |
| Weighted residual factors for all reflections included in the refinement | 0.0541 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| 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 |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7126960.cif |
| 256016 | 2020-09-06 | cif/ Updating files of 7126959, 7126960, 7126961, 7126962 Original log message: Adding full bibliography for 7126959--7126962.cif. |
7126960.cif |
| 254526 | 2020-07-24 | cif/ Adding structures of 7126959, 7126960, 7126961, 7126962 via cif-deposit CGI script. |
7126960.cif |
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Users of the data should acknowledge the original authors of the
structural data.