Information card for entry 7244682

Structure parameters

• Formula: C32 H49 I N6 O5 S2
• Calculated formula: C32 H49 I N6 O5 S2
• SMILES: [I-].S(=O)(=O)(/N=C1/NC=CS1)c1ccc(NC(=O)Nc2ccc(cc2)N(=O)=O)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: 9.2845 ± 0.0006 Å
• b: 10.2816 ± 0.0005 Å
• c: 21.5213 ± 0.0013 Å
• α: 95.205 ± 0.005°
• β: 90.068 ± 0.005°
• γ: 103.897 ± 0.005°
• Cell volume: 1985.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1117
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1328
• Weighted residual factors for all reflections included in the refinement: 0.1639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No