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Information card for entry 2010638
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| Coordinates | 2010638.cif |
|---|---|
| Structure factors | 2010638.hkl |
| Original IUCr paper | HTML |
| Common name | p-Nitrocatechol sulfate |
|---|---|
| Chemical name | 2-Hydroxy-5-nitrophenyl sulfate |
| Formula | C6 H7 K2 N O9 S |
| Calculated formula | C6 H7 K2 N O9 S |
| SMILES | [K+].[K+].S(=O)(=O)(Oc1c([O-])ccc(N(=O)=O)c1)[O-].O.O |
| Title of publication | The dipotassium salt of <i>p</i>-nitrocatechol sulfate |
| Authors of publication | von Bülow, Rixa; Usón, Isabel |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2000 |
| Journal volume | 56 |
| Journal issue | 2 |
| Pages of publication | 152 - 153 |
| a | 6.9997 ± 0.0012 Å |
| b | 7.4134 ± 0.0014 Å |
| c | 12.348 ± 0.002 Å |
| α | 105.627 ± 0.003° |
| β | 90.456 ± 0.004° |
| γ | 95.905 ± 0.003° |
| Cell volume | 613.37 ± 0.19 Å3 |
| Cell temperature | 133 ± 2 K |
| Ambient diffraction temperature | 133 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0454 |
| Residual factor for significantly intense reflections | 0.0351 |
| Weighted residual factors for all reflections included in the refinement | 0.0973 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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