Information card for entry 7050591

Structure parameters

• Formula: C3 H5 K N2 O4 S
• Calculated formula: C3 H5 K N2 O4 S
• SMILES: c1c(cn[nH]1)S(=O)(=O)[O-].[K+].O
• Title of publication: Pyrazole-4-sulfonate networks of alkali and alkaline-earth metals. Effect of cation size, charge, H-bonding and aromatic interactions on the three-dimensional supramolecular architecture
• Authors of publication: Mezei, Gellert; Raptis, Raphael G.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2003
• Journal volume: 27
• Journal issue: 9
• Pages of publication: 1399
• a: 8.1743 ± 0.0012 Å
• b: 8.9723 ± 0.0013 Å
• c: 19.912 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1460.4 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.064
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1464
• Weighted residual factors for all reflections included in the refinement: 0.1517
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No