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Information card for entry 2300042
Preview
| Coordinates | 2300042.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | acetic acid |
|---|---|
| Formula | C2 H4 O2 |
| Calculated formula | C2 H4 O2 |
| SMILES | OC(=O)C |
| Title of publication | Use of a CCD diffractometer in crystal structure determinations at high pressure |
| Authors of publication | Dawson, Alice; Allan, David R.; Parsons, Simon; Ruf, Michael |
| Journal of publication | Journal of Applied Crystallography |
| Year of publication | 2004 |
| Journal volume | 37 |
| Journal issue | 3 |
| Pages of publication | 410 - 416 |
| a | 3.9447 ± 0.0006 Å |
| b | 13.028 ± 0.002 Å |
| c | 5.6407 ± 0.0009 Å |
| α | 90° |
| β | 93.177 ± 0.012° |
| γ | 90° |
| Cell volume | 289.44 ± 0.08 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 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 | 0.0585 |
| Residual factor for significantly intense reflections | 0.0379 |
| Weighted residual factors for all reflections | 0.0892 |
| Weighted residual factors for significantly intense reflections | 0.0828 |
| Weighted residual factors for all reflections included in the refinement | 0.0892 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0384 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
Version history
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Users of the data should acknowledge the original authors of the
structural data.