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Information card for entry 8104944
Preview
| Coordinates | 8104944.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 3-chloropropionic acid |
|---|---|
| Chemical name | 3-chloropropionic acid |
| Formula | C3 H5 Cl O2 |
| Calculated formula | C3 H5 Cl O2 |
| SMILES | ClCCC(=O)O |
| Title of publication | The crystal structure of 3-chloropropionic acid, C3H5ClO2 |
| Authors of publication | Hosten, Eric C.; Betz, Richard |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2021 |
| Journal volume | 236 |
| Journal issue | 1 |
| Pages of publication | 273 - 275 |
| a | 5.2011 ± 0.0004 Å |
| b | 7.4362 ± 0.0004 Å |
| c | 24.1175 ± 0.0015 Å |
| α | 90° |
| β | 94.594 ± 0.003° |
| γ | 90° |
| Cell volume | 929.78 ± 0.1 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0398 |
| Residual factor for significantly intense reflections | 0.0333 |
| Weighted residual factors for significantly intense reflections | 0.075 |
| Weighted residual factors for all reflections included in the refinement | 0.0795 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.106 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 274107 (current) | 2022-03-30 | cif/ Adding structures of 8104944 via cif-deposit CGI script. |
8104944.cif |
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Users of the data should acknowledge the original authors of the
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