Information card for entry 2243831

Structure parameters

• Chemical name: Dipotassium 3-hydroxy-6-(sulfonatooxy)pyridine-2-carboxylate monohydrate
• Formula: C6 H5 K2 N O8 S
• Calculated formula: C6 H5 K2 N O8 S
• Title of publication: Synthesis and crystal structures of 3,6-dihydroxypicolinic acid and its labile intermediate dipotassium 3-hydroxy-6-(sulfonatooxy)pyridine-2-carboxylate monohydrate
• Authors of publication: Behrman, Edward J.; Parkin, Sean
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 6
• Pages of publication: 623 - 628
• a: 13.3366 ± 0.0004 Å
• b: 11.5467 ± 0.0003 Å
• c: 7.3078 ± 0.0002 Å
• α: 90°
• β: 103.553 ± 0.001°
• γ: 90°
• Cell volume: 1094.02 ± 0.05 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0212
• Residual factor for significantly intense reflections: 0.0204
• Weighted residual factors for significantly intense reflections: 0.0548
• Weighted residual factors for all reflections included in the refinement: 0.0555
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes