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Information card for entry 7230809
Preview
| Coordinates | 7230809.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | mono-methyl hydrogen succinate |
|---|---|
| Formula | C5 H8 O4 |
| Calculated formula | C5 H8 O4 |
| Title of publication | Serendipitous isolation of a disappearing conformational polymorph of succinic acid challenges computational polymorph prediction |
| Authors of publication | Lucaioli, Paolo; Nauha, Elisa; Gimondi, Ilaria; Price, Louise S.; Guo, Rui; Iuzzolino, Luca; Singh, Ishwar; Salvalaglio, Matteo; Price, Sarah L.; Blagden, Nicholas |
| Journal of publication | CrystEngComm |
| Year of publication | 2018 |
| Journal volume | 20 |
| Journal issue | 28 |
| Pages of publication | 3971 |
| a | 11.3126 ± 0.0005 Å |
| b | 5.5869 ± 0.0003 Å |
| c | 9.6891 ± 0.0004 Å |
| α | 90° |
| β | 92.866 ± 0.002° |
| γ | 90° |
| Cell volume | 611.61 ± 0.05 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0598 |
| Residual factor for significantly intense reflections | 0.0524 |
| Weighted residual factors for significantly intense reflections | 0.1194 |
| Weighted residual factors for all reflections included in the refinement | 0.1219 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.257 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7230809.cif |
| 228880 | 2019-11-17 | cif/ Updating files of 7230808, 7230809 Original log message: Adding full bibliography for 7230808--7230809.cif. |
7230809.cif |
| 208039 | 2018-05-30 | cif/ Adding structures of 7230808, 7230809 via cif-deposit CGI script. |
7230809.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.