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Information card for entry 4507742
Preview
| Coordinates | 4507742.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C2 H2 Cl4 |
|---|---|
| Calculated formula | C2 H2 Cl4 |
| SMILES | ClC(Cl)C(Cl)Cl |
| Title of publication | Conformational Polymorphism: The Missing Phase of 1,1,2,2-Tetrachloroethane (Cl2HC–CHCl2) |
| Authors of publication | Negrier, Ph.; Barrio, M.; Tamarit, J. Ll.; Mondieig, D.; Zuriaga, M. J.; Perez, S. C. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2013 |
| Journal volume | 13 |
| Journal issue | 5 |
| Pages of publication | 2143 |
| a | 8.9376 ± 0.002 Å |
| b | 10.5525 ± 0.0024 Å |
| c | 12.3822 ± 0.0028 Å |
| α | 90° |
| β | 90.601 ± 0.011° |
| γ | 90° |
| Cell volume | 1167.8 ± 0.5 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| 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 |
| Diffraction radiation wavelength | 1.54056 Å |
| Diffraction radiation type | CuKα~1~ |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4507742.cif |
| 179613 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/77. |
4507742.cif |
| 85655 | 2013-05-07 | cif/ Adding structures of 4507742 via cif-deposit CGI script. |
4507742.cif |
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Users of the data should acknowledge the original authors of the
structural data.