Information card for entry 4506728

Structure parameters

• Formula: C5 H5 N O3 S
• Calculated formula: C5 H5 N O3 S
• SMILES: c1cc(cc[nH+]1)S(=O)(=O)[O-]
• Title of publication: Crystal Structures of Pyridine Sulfonamides and Sulfonic Acids
• Authors of publication: Akiri, Kalyanachakravarthi; Cherukuvada, Suryanarayan; Rana, Soumendra; Nangia, Ashwini
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 9
• Pages of publication: 4567
• a: 5.4285 ± 0.0016 Å
• b: 15.583 ± 0.005 Å
• c: 7.6802 ± 0.0019 Å
• α: 90°
• β: 108.61 ± 0.03°
• γ: 90°
• Cell volume: 615.7 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0699
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1652
• Weighted residual factors for all reflections included in the refinement: 0.1799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No