Information card for entry 2009824

Structure parameters

• Formula: C12 H11 N3 O4 S
• Calculated formula: C12 H11 N3 O4 S
• Title of publication: A mesoionic pyridazinium sulfonate; an unexpected reaction product
• Authors of publication: Simonsen, O.; Fanghanel, E.; Brummerstedt Iversen, B.; Krebs Larsen, F.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 7
• Pages of publication: 1150 - 1152
• a: 8.179 ± 0.003 Å
• b: 18.217 ± 0.002 Å
• c: 8.712 ± 0.001 Å
• α: 90°
• β: 101.98 ± 0.02°
• γ: 90°
• Cell volume: 1269.8 ± 0.5 ų
• Cell temperature: 293 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 significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.046
• Goodness-of-fit parameter for significantly intense reflections: 5.8
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No