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Information card for entry 2241761
Preview
| Coordinates | 2241761.cif |
|---|---|
| Structure factors | 2241761.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-Methyl-1<i>H</i>-imidazol-3-ium hydrogen oxalate dihydrate |
|---|---|
| Formula | C6 H12 N2 O6 |
| Calculated formula | C6 H12 N2 O6 |
| SMILES | [O-]C(=O)C(=O)O.O.O.[nH]1c([nH+]cc1)C |
| Title of publication | Crystal structure of 2-methyl-1<i>H</i>-imidazol-3-ium hydrogen oxalate dihydrate |
| Authors of publication | Diop, Mouhamadou Birame; Diop, Libasse; Plasseraud, Laurent; Cattey, Hélène |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 8 |
| Pages of publication | 1113 - 1115 |
| a | 6.7139 ± 0.0007 Å |
| b | 9.5116 ± 0.0007 Å |
| c | 15.2115 ± 0.0013 Å |
| α | 90° |
| β | 101.151 ± 0.006° |
| γ | 90° |
| Cell volume | 953.07 ± 0.15 Å3 |
| Cell temperature | 115 ± 2 K |
| Ambient diffraction temperature | 115 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 | 0.1013 |
| Residual factor for significantly intense reflections | 0.0428 |
| Weighted residual factors for significantly intense reflections | 0.0904 |
| Weighted residual factors for all reflections included in the refinement | 0.1151 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241761.cif 2241761.hkl |
| 184418 | 2016-07-13 | cif/ hkl/ Adding structures of 2241761 via cif-deposit CGI script. |
2241761.cif 2241761.hkl |
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Users of the data should acknowledge the original authors of the
structural data.