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Information card for entry 2238724
Preview
| Coordinates | 2238724.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Bis(<i>L</i>-serinium) oxalate dihydrate |
|---|---|
| Formula | C8 H20 N2 O12 |
| Calculated formula | C8 H20 N2 O12 |
| SMILES | C(=O)([C@H](CO)[NH3+])O.C(=O)(C(=O)[O-])[O-].C(=O)([C@H](CO)[NH3+])O.O.O |
| Title of publication | Bis(<small>L</small>-serinium) oxalate dihydrate: polymorph II |
| Authors of publication | Kulik, Marta; Pazio, Aleksandra; Wozniak, Krzysztof |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 11 |
| Pages of publication | o1667 - o1668 |
| a | 5.1524 ± 0.0002 Å |
| b | 11.1467 ± 0.0004 Å |
| c | 12.4478 ± 0.0005 Å |
| α | 90° |
| β | 99.967 ± 0.004° |
| γ | 90° |
| Cell volume | 704.12 ± 0.05 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0445 |
| Residual factor for significantly intense reflections | 0.0316 |
| Weighted residual factors for significantly intense reflections | 0.0621 |
| Weighted residual factors for all reflections included in the refinement | 0.0653 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2238724.cif |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2238724.cif |
| 91132 | 2013-12-09 | cif/ Adding structures of 2238724 via cif-deposit CGI script. |
2238724.cif |
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Users of the data should acknowledge the original authors of the
structural data.