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Information card for entry 7225380
Preview
| Coordinates | 7225380.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | pentachloroethane |
|---|---|
| Formula | C2 H Cl5 |
| Calculated formula | C2 H Cl5 |
| SMILES | C(Cl)(Cl)(Cl)C(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 | 9.5458 ± 0.0006 Å |
| b | 11.3671 ± 0.0006 Å |
| c | 6.4745 ± 0.0004 Å |
| α | 90° |
| β | 111.126 ± 0.007° |
| γ | 90° |
| Cell volume | 655.32 ± 0.07 Å3 |
| Cell temperature | 85 ± 0.5 K |
| Ambient diffraction temperature | 85 ± 0.5 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0295 |
| Residual factor for significantly intense reflections | 0.0275 |
| Weighted residual factors for significantly intense reflections | 0.0729 |
| Weighted residual factors for all reflections included in the refinement | 0.0739 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| 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. |
7225380.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. |
7225380.cif |
| 183163 | 2016-05-31 | cif/ Adding structures of 7225378, 7225379, 7225380, 7225381, 7225382, 7225383 via cif-deposit CGI script. |
7225380.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.