Information card for entry 4513270

Structure parameters

• Common name: Sulfamethizole-adipic acid cocrystal
• Chemical name: 4-Amino-N-methyl-3H-1,3,4-thiadiazol-2-ylidene-benzenesulfonamide-hexane-1,6-dioic acid
• Formula: C12 H15 N4 O4 S2
• Calculated formula: C12 H15 N4 O4 S2
• 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: 7.9915 ± 0.0004 Å
• b: 21.6918 ± 0.0008 Å
• c: 8.5756 ± 0.0004 Å
• α: 90°
• β: 95.737 ± 0.004°
• γ: 90°
• Cell volume: 1479.13 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0378
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0685
• Weighted residual factors for all reflections included in the refinement: 0.0714
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No