Information card for entry 4513268

Structure parameters

• Common name: Sulfamethizole-subericacid cocrystal
• Chemical name: 4-Amino-N-methyl-3H-1,3,4-thiadiazol-2-ylidene-benzenesulfonamide-Octane-1,8-dioic acid
• Formula: C26 H34 N8 O8 S4
• Calculated formula: C26 H34 N8 O8 S4
• SMILES: S(=O)(=O)(N=c1sc(n[nH]1)C)c1ccc(cc1)N.S(=O)(=O)(N=c1sc(n[nH]1)C)c1ccc(cc1)N.O=C(O)CCCCCCC(=O)O
• 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: 10.4481 ± 0.0003 Å
• b: 19.2259 ± 0.0005 Å
• c: 16.5666 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3327.8 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0574
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No