Information card for entry 2010638

Structure parameters

• 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 ų
• 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