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Information card for entry 2102014
Preview
| Coordinates | 2102014.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | Acetaminophen |
|---|---|
| Chemical name | 4-acetaminophenol |
| Formula | C8 H9 N O2 |
| Calculated formula | C8 H9 N O2 |
| SMILES | Oc1ccc(cc1)NC(=O)C |
| Title of publication | Anisotropic crystal structure distortion of the monoclinic polymorph of acetaminophen at high hydrostatic pressures |
| Authors of publication | Boldyreva, Elena V.; Shakhtshneider, Tatiana P.; Vasilchenko, Marina A.; Ahsbahs, Hans; Uchtmann, H. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2000 |
| Journal volume | 56 |
| Journal issue | 2 |
| Pages of publication | 299 - 309 |
| a | 6.885 ± 0.001 Å |
| b | 8.5819 ± 0.0007 Å |
| c | 11.519 ± 0.001 Å |
| α | 90° |
| β | 99.12 ± 0.01° |
| γ | 90° |
| Cell volume | 672.01 ± 0.13 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0859 |
| Residual factor for significantly intense reflections | 0.0325 |
| Weighted residual factors for all reflections included in the refinement | 0.0546 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.919 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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