Information card for entry 7050589

Structure parameters

• Formula: C3 H4 N2 O3 S
• Calculated formula: C3 H4 N2 O3 S
• SMILES: c1(S(=O)(=O)[O-])c[nH][nH+]c1
• 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: 10.863 ± 0.0011 Å
• b: 10.863 ± 0.0011 Å
• c: 9.1947 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1085 ± 0.2 ų
• Cell temperature: 301 ± 2 K
• Ambient diffraction temperature: 301 ± 2 K
• Number of distinct elements: 5
• Space group number: 135
• Hermann-Mauguin space group symbol: P 42/m b c
• Hall space group symbol: -P 4c 2ab
• Residual factor for all reflections: 0.0253
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.0679
• Weighted residual factors for all reflections included in the refinement: 0.0698
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No