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Information card for entry 2021701
Preview
| Coordinates | 2021701.cif |
|---|---|
| Structure factors | 2021701.hkl |
| Original IUCr paper | HTML |
| Common name | Hypoxanthinium nitrate monohydrate |
|---|---|
| Chemical name | 6-Oxo-1<i>H</i>,7<i>H</i>-purin-9-ium nitrate monohydrate |
| Formula | C5 H7 N5 O5 |
| Calculated formula | C5 H7 N5 O5 |
| SMILES | O=c1[nH]cnc2[nH+]c[nH]c12.N(=O)(=O)[O-].O |
| Title of publication | Differences and similarities among hypoxanthinium nitrate hydrate structures |
| Authors of publication | Cabaj, Małgorzata Katarzyna; Gajda, Roman; Hoser, Anna; Makal, Anna; Dominiak, Paulina Maria |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 8 |
| a | 6.1381 ± 0.0004 Å |
| b | 13.7467 ± 0.0008 Å |
| c | 10.0349 ± 0.0005 Å |
| α | 90° |
| β | 95.813 ± 0.005° |
| γ | 90° |
| Cell volume | 842.38 ± 0.09 Å3 |
| Cell temperature | 105.01 ± 0.11 K |
| Ambient diffraction temperature | 105 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 | 0.0623 |
| Residual factor for significantly intense reflections | 0.0387 |
| Weighted residual factors for significantly intense reflections | 0.0806 |
| Weighted residual factors for all reflections included in the refinement | 0.0843 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.927 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 216789 (current) | 2019-07-06 | cif/ hkl/ Adding structures of 2021701, 2021702, 2021703, 2021704, 2021705 via cif-deposit CGI script. |
2021701.cif 2021701.hkl |
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Users of the data should acknowledge the original authors of the
structural data.