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Information card for entry 7212025
Preview
| Coordinates | 7212025.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 1,1,2,2-tetrachloroethane |
|---|---|
| Chemical name | 1,1,2,2-tetrachloroethane |
| Formula | C2 H2 Cl4 |
| Calculated formula | C2 H2 Cl4 |
| SMILES | ClC(Cl)(Cl)CCl |
| Title of publication | Molecular association in low-temperature and high-pressure polymorphs of 1,1,1,2-tetrachloroethane |
| Authors of publication | Bujak, Maciej; Katrusiak, Andrzej |
| Journal of publication | CrystEngComm |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 4 |
| Pages of publication | 1263 |
| a | 5.6957 ± 0.0014 Å |
| b | 11.85 ± 0.007 Å |
| c | 8.61 ± 0.005 Å |
| α | 90° |
| β | 110.35 ± 0.04° |
| γ | 90° |
| Cell volume | 544.9 ± 0.5 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Ambient diffracton pressure | 1650000 kPa |
| Number of distinct elements | 3 |
| 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 | 0.0713 |
| Residual factor for significantly intense reflections | 0.0691 |
| Weighted residual factors for significantly intense reflections | 0.1707 |
| Weighted residual factors for all reflections included in the refinement | 0.1729 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.18 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7212025.cif |
| 180451 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/20. |
7212025.cif |
| 92559 | 2014-01-12 | cif/ Adding structures of 7212022, 7212023, 7212024, 7212025, 7212026 via cif-deposit CGI script. |
7212025.cif |
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Users of the data should acknowledge the original authors of the
structural data.