Information card for entry 7244686

Structure parameters

• Formula: C37 H59 I N6 O6 S
• Calculated formula: C37 H59 I N6 O6 S
• SMILES: [I-].S(=O)(=O)(N(c1noc(c1)C)CCCC)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: 9.4076 ± 0.0013 Å
• b: 9.9862 ± 0.0012 Å
• c: 24.181 ± 0.003 Å
• α: 101.513 ± 0.004°
• β: 90.566 ± 0.005°
• γ: 104.734 ± 0.004°
• Cell volume: 2148.4 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1033
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1446
• Weighted residual factors for all reflections included in the refinement: 0.1807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No