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Information card for entry 7208076
Preview
| Coordinates | 7208076.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | chloroethane |
|---|---|
| Chemical name | chloroethane |
| Formula | C2 H5 Cl |
| Calculated formula | C2 H5 Cl |
| SMILES | ClCC |
| Title of publication | Chemistry of density: extension and structural origin of Carnelley's rule in chloroethanes |
| Authors of publication | Podsiadło, Marcin; Bujak, Maciej; Katrusiak, Andrzej |
| Journal of publication | CrystEngComm |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 13 |
| Pages of publication | 4496 |
| a | 5.3006 ± 0.0007 Å |
| b | 9.8562 ± 0.0015 Å |
| c | 6.8405 ± 0.001 Å |
| α | 90° |
| β | 98.173 ± 0.013° |
| γ | 90° |
| Cell volume | 353.74 ± 0.09 Å3 |
| Cell temperature | 120 ± 0.1 K |
| Ambient diffraction temperature | 120 ± 0.1 K |
| Ambient diffracton pressure | 100 kPa |
| 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 | 0.0654 |
| Residual factor for significantly intense reflections | 0.06 |
| Weighted residual factors for significantly intense reflections | 0.151 |
| Weighted residual factors for all reflections included in the refinement | 0.154 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7208076.cif |
| 180411 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/80. |
7208076.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7208076.cif |
| 62786 | 2012-07-09 | cif/ Adding structures of 7208074, 7208075, 7208076, 7208077 via cif-deposit CGI script. |
7208076.cif |
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Users of the data should acknowledge the original authors of the
structural data.