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Information card for entry 1508499
Preview
| Coordinates | 1508499.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C6 H10 N4 O6 S |
|---|---|
| Calculated formula | C6 H10 N4 O6 S |
| SMILES | S(=O)(=O)([O-])[O-].On1c[nH+]cc1.On1c[nH+]cc1 |
| Title of publication | Crystal Structures of 1-Hydroxyimidazole and Its Salts |
| Authors of publication | Laus, Gerhard; Kahlenberg, Volker |
| Journal of publication | Crystals |
| Year of publication | 2012 |
| Journal volume | 2 |
| Journal issue | 4 |
| Pages of publication | 1492 - 1501 |
| a | 6.5611 ± 0.001 Å |
| b | 7.7322 ± 0.0011 Å |
| c | 12.1134 ± 0.0014 Å |
| α | 97.82 ± 0.011° |
| β | 91.912 ± 0.011° |
| γ | 113.295 ± 0.014° |
| Cell volume | 556.62 ± 0.15 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0538 |
| Residual factor for significantly intense reflections | 0.0387 |
| Weighted residual factors for significantly intense reflections | 0.0857 |
| Weighted residual factors for all reflections included in the refinement | 0.0967 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1508499.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1508499.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1508499.cif |
| 69364 | 2012-12-12 | cif/ Adding structures of 1508499 via cif-deposit CGI script. |
1508499.cif |
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Users of the data should acknowledge the original authors of the
structural data.