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Information card for entry 1554038
Preview
| Coordinates | 1554038.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C4 H6 O2 |
|---|---|
| Calculated formula | C4 H6 O2 |
| SMILES | C(=O)(C(=C)C)O |
| Title of publication | Investigation of Methacrylic Acid at High Pressure Using Neutron Diffraction. |
| Authors of publication | Marshall, William G.; Urquhart, Andrew J.; Oswald, Iain D. H. |
| Journal of publication | The journal of physical chemistry. B |
| Year of publication | 2015 |
| Journal volume | 119 |
| Journal issue | 36 |
| Pages of publication | 12147 - 12154 |
| a | 3.614 ± 0.0007 Å |
| b | 16.42 ± 0.003 Å |
| c | 6.773 ± 0.003 Å |
| α | 90° |
| β | 90.36 ± 0.03° |
| γ | 90° |
| Cell volume | 401.9 ± 0.2 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Ambient diffracton pressure | 1700000 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 | 0.1112 |
| Residual factor for significantly intense reflections | 0.0551 |
| Weighted residual factors for all reflections | 0.1434 |
| Weighted residual factors for significantly intense reflections | 0.0474 |
| Weighted residual factors for all reflections included in the refinement | 0.0474 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.164 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1554038.cif |
| 236475 | 2019-11-24 | cif/ Adding structures of 1554038 via cif-deposit CGI script. |
1554038.cif |
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Users of the data should acknowledge the original authors of the
structural data.