Information card for entry 2200645

Structure parameters

• Common name: 4-aminobenzenesulfonamide 3,5-dinitrosalicylate
• Formula: C13 H12 N4 O9 S
• Calculated formula: C13 H12 N4 O9 S
• SMILES: S(=O)(=O)(N)c1ccc([NH3+])cc1.[O-]c1c(cc(N(=O)=O)cc1N(=O)=O)C(=O)O
• Title of publication: The 1:1 proton-transfer compound of sulfanilamide with 3,5-dinitrosalicylic acid
• Authors of publication: Graham Smith; Urs D. Wermuth; Jonathan M. White
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 11
• Pages of publication: o1036 - o1038
• a: 7.0167 ± 0.0009 Å
• b: 9.137 ± 0.001 Å
• c: 12.43 ± 0.001 Å
• α: 90.77 ± 0.01°
• β: 99.736 ± 0.009°
• γ: 95.7 ± 0.01°
• Cell volume: 781.17 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes