Information card for entry 7244685

Structure parameters

• Formula: C33 H50 N6 O6 S
• Calculated formula: C33 H50 N6 O6 S
• SMILES: S(=O)(=O)([N-]c1noc(c1)C)c1ccc(NC(=O)Nc2ccc(N(=O)=O)cc2)cc1.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Polymorphic Solvates, Ionic-cocrystals and C-N Bond Formation to Form Ionic Cocrystal In Sulfamethoxazole and Sulfathiazole Derived Urea
• Authors of publication: Baruah, Jubaraj Bikash; Nath, Jitendra
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 8.756 ± 0.002 Å
• b: 11.006 ± 0.003 Å
• c: 19.951 ± 0.005 Å
• α: 76.116 ± 0.008°
• β: 84.901 ± 0.009°
• γ: 69.801 ± 0.008°
• Cell volume: 1751.6 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0742
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1509
• Weighted residual factors for all reflections included in the refinement: 0.1687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No