Information card for entry 2018966

Structure parameters

• Common name: sulfamethazinium 5-nitrosalicylate
• Chemical name: 2-(4-Aminobenzenesulfonamido)-4,6-dimethylpyrimidinium 2-hydroxy-5-nitrobenzoate
• Formula: C19 H19 N5 O7 S
• Calculated formula: C19 H19 N5 O7 S
• SMILES: S(=O)(=O)(Nc1[nH+]c(cc(n1)C)C)c1ccc(N)cc1.Oc1c(cc(N(=O)=O)cc1)C(=O)[O-]
• Title of publication: Proton-transfer compounds with 4-amino-<i>N</i>-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide (sulfamethazine): the structures and hydrogen bonding in the salts with 5-nitrosalicylic acid and picric acid
• Authors of publication: Smith, Graham; Wermuth, Urs D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: 538 - 543
• a: 13.1611 ± 0.0002 Å
• b: 14.0977 ± 0.0002 Å
• c: 22.1219 ± 0.0003 Å
• α: 90°
• β: 90.094 ± 0.002°
• γ: 90°
• Cell volume: 4104.52 ± 0.1 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 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: 0.0528
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.0898
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes