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Information card for entry 7244973
Preview
| Coordinates | 7244973.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C3 H4 O4 |
|---|---|
| Calculated formula | C3 H4 O4 |
| SMILES | O=C(O)CC(=O)O |
| Title of publication | An experimental and theoretical charge density study of theophylline and malonic acid cocrystallization |
| Authors of publication | Hawkins, Bryson A.; Du, Jonathan J.; Lai, Felcia; Stanton, Stephen A.; Williams, Peter A.; Groundwater, Paul W.; Platts, James A.; Overgaard, Jacob; Hibbs, David E. |
| Journal of publication | RSC Advances |
| Year of publication | 2022 |
| Journal volume | 12 |
| Journal issue | 25 |
| Pages of publication | 15670 - 15684 |
| a | 5.1556 ± 0.0001 Å |
| b | 5.3251 ± 0.0001 Å |
| c | 8.1942 ± 0.0001 Å |
| α | 108.108 ± 0.001° |
| β | 101.244 ± 0.001° |
| γ | 95.265 ± 0.001° |
| Cell volume | 206.898 ± 0.006 Å3 |
| Cell temperature | 149.9 ± 0.5 K |
| Ambient diffraction temperature | 149.9 ± 0.5 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0402 |
| Residual factor for significantly intense reflections | 0.0388 |
| Weighted residual factors for significantly intense reflections | 0.1132 |
| Weighted residual factors for all reflections included in the refinement | 0.1143 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 275622 (current) | 2022-05-24 | cif/ Adding structures of 7244971, 7244972, 7244973 via cif-deposit CGI script. |
7244973.cif |
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Users of the data should acknowledge the original authors of the
structural data.