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Information card for entry 2021466
Preview
| Coordinates | 2021466.cif |
|---|---|
| Structure factors | 2021466.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Formula | C4 H9 N O4 |
|---|---|
| Calculated formula | C4 H9 N O4 |
| SMILES | C(=O)(CCC(=O)[O-])O.[NH4+] |
| Title of publication | A new polymorph of ammonium succinate – serendipity in action |
| Authors of publication | Kats, Eynav; Bernstein, Joel; Lemmerer, Andreas |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 2 |
| Pages of publication | 208 - 212 |
| a | 9.3716 ± 0.0014 Å |
| b | 11.7529 ± 0.0018 Å |
| c | 11.2357 ± 0.0016 Å |
| α | 90° |
| β | 90.187 ± 0.009° |
| γ | 90° |
| Cell volume | 1237.5 ± 0.3 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 | 0.0908 |
| Residual factor for significantly intense reflections | 0.0497 |
| Weighted residual factors for significantly intense reflections | 0.1308 |
| Weighted residual factors for all reflections included in the refinement | 0.1585 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.978 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2021466.cif 2021466.hkl |
| 213402 | 2019-01-31 | cif/ hkl/ Adding structures of 2021466 via cif-deposit CGI script. |
2021466.cif 2021466.hkl |
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Users of the data should acknowledge the original authors of the
structural data.