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Information card for entry 7225379
Preview
| Coordinates | 7225379.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | pentachloroethane |
|---|---|
| Formula | C2 H Cl5 |
| Calculated formula | C2 H Cl5 |
| SMILES | C(C(Cl)Cl)(Cl)(Cl)Cl |
| Title of publication | Halogen and hydrogen bonds in compressed pentachloroethane |
| Authors of publication | Bujak, Maciej; Podsiadło, Marcin; Katrusiak, Andrzej |
| Journal of publication | CrystEngComm |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 28 |
| Pages of publication | 5393 |
| a | 10.21 ± 0.007 Å |
| b | 11.039 ± 0.003 Å |
| c | 6.0415 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 680.9 ± 0.5 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Cell measurement pressure | 450000 kPa |
| Ambient diffracton pressure | 450000 kPa |
| Number of distinct elements | 3 |
| Space group number | 62 |
| Hermann-Mauguin space group symbol | P n m a |
| Hall space group symbol | -P 2ac 2n |
| Residual factor for all reflections | 0.1147 |
| Residual factor for significantly intense reflections | 0.0997 |
| Weighted residual factors for significantly intense reflections | 0.3005 |
| Weighted residual factors for all reflections included in the refinement | 0.3193 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7225379.cif |
| 185274 | 2016-08-07 | cif/ Updating files of 7225378, 7225379, 7225380, 7225381, 7225382, 7225383 Original log message: Adding full bibliography for 7225378--7225383.cif. |
7225379.cif |
| 183163 | 2016-05-31 | cif/ Adding structures of 7225378, 7225379, 7225380, 7225381, 7225382, 7225383 via cif-deposit CGI script. |
7225379.cif |
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Users of the data should acknowledge the original authors of the
structural data.