Information card for entry 7117955

Structure parameters

• Common name: Sulfonamide benzoic acid; isonicotinamide
• Chemical name: Sulfonamide benzoic acid; isonicotina
• Formula: C13 H13 N3 O5 S
• Calculated formula: C13 H13 N3 O5 S
• SMILES: S(=O)(=O)(c1ccc(C(=O)O)cc1)N.n1ccc(C(=O)N)cc1
• Title of publication: Multicomponent ternary cocrystals of the sulfonamide group with pyridine-amides and lactams
• Authors of publication: Geetha Bolla; Ashwini Nangia
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 15578
• a: 31.237 ± 0.004 Å
• b: 5.1056 ± 0.0006 Å
• c: 20.362 ± 0.002 Å
• α: 90°
• β: 124.55 ± 0.002°
• γ: 90°
• Cell volume: 2674.7 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0569
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No