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Information card for entry 8104916
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| Coordinates | 8104916.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 2,4-dimethylimidazole hydrate |
|---|---|
| Chemical name | 2,4-dimethylimidazole hydrate |
| Formula | C5 H10 N2 O |
| Calculated formula | C5 H10 N2 O |
| SMILES | n1c([nH]cc1C)C.O |
| Title of publication | The crystal structure of 2,4-dimethylimidazole monohydrate, C5H10N2O |
| Authors of publication | Hosten, Eric C.; Betz, Richard |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2021 |
| Journal volume | 236 |
| Journal issue | 1 |
| Pages of publication | 181 - 183 |
| a | 4.7212 ± 0.0004 Å |
| b | 11.1424 ± 0.0008 Å |
| c | 12.8211 ± 0.0009 Å |
| α | 90° |
| β | 94.349 ± 0.003° |
| γ | 90° |
| Cell volume | 672.52 ± 0.09 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | I 1 a 1 |
| Hall space group symbol | I -2ya |
| Residual factor for all reflections | 0.0284 |
| Residual factor for significantly intense reflections | 0.028 |
| Weighted residual factors for significantly intense reflections | 0.0816 |
| Weighted residual factors for all reflections included in the refinement | 0.0821 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.12 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 274070 (current) | 2022-03-29 | cif/ Adding structures of 8104916 via cif-deposit CGI script. |
8104916.cif |
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Users of the data should acknowledge the original authors of the
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