Information card for entry 4513267

Structure parameters

• Common name: Sulfamethizole-4-aminobenzamide cocrystal
• Chemical name: 4-Amino-N-methyl-3H-1,3,4-thiadiazol-2-ylidene-benzenesulfonamide-4-Aminobenzamide
• Formula: C16 H18 N6 O3 S2
• Calculated formula: C16 H18 N6 O3 S2
• SMILES: S1C(=NS(=O)(=O)c2ccc(N)cc2)NN=C1C.O=C(c1ccc(N)cc1)N
• Title of publication: Novel Synthons in Sulfamethizole Cocrystals: Structure‒Property Relations and Solubility
• Authors of publication: Suresh, Kuthuru; Minkov, Vasily S.; Namila, Kranthi Kumar; Derevyannikova, Elizaveta; Losev, Evgeniy; Nangia, Ashwini; Boldyreva, Elena V.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 7
• Pages of publication: 3498
• a: 13.5102 ± 0.0006 Å
• b: 15.2418 ± 0.0006 Å
• c: 18.3238 ± 0.0007 Å
• α: 99.534 ± 0.003°
• β: 98.72 ± 0.003°
• γ: 90.086 ± 0.003°
• Cell volume: 3676.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1251
• Residual factor for significantly intense reflections: 0.0943
• Weighted residual factors for significantly intense reflections: 0.2256
• Weighted residual factors for all reflections included in the refinement: 0.2399
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No