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Information card for entry 2244050
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| Coordinates | 2244050.cif |
|---|---|
| Structure factors | 2244050.hkl |
| Original IUCr paper | HTML |
| Common name | hydroxymethylimidazole |
|---|---|
| Chemical name | 1<i>H</i>-Imidazole-1-methanol |
| Formula | C4 H6 N2 O |
| Calculated formula | C4 H6 N2 O |
| SMILES | OCn1cncc1 |
| Title of publication | Crystal structure of 1<i>H</i>-imidazole-1-methanol |
| Authors of publication | Wysocki, Megan M.; Puzovic, Gorana; Dowell, Keith L.; Reinheimer, Eric W.; Gerlach, Deidra L. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 4 |
| a | 10.6201 ± 0.0008 Å |
| b | 8.0201 ± 0.0008 Å |
| c | 18.2085 ± 0.0016 Å |
| α | 90° |
| β | 91.262 ± 0.007° |
| γ | 90° |
| Cell volume | 1550.5 ± 0.2 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 | 0.0789 |
| Residual factor for significantly intense reflections | 0.041 |
| Weighted residual factors for significantly intense reflections | 0.0962 |
| Weighted residual factors for all reflections included in the refinement | 0.11 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 273639 (current) | 2022-03-11 | cif/ hkl/ Adding structures of 2244050 via cif-deposit CGI script. |
2244050.cif 2244050.hkl |
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Users of the data should acknowledge the original authors of the
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