Information card for entry 7117958

Structure parameters

• Common name: Sulfonamide benzoic acid; nicotinamide
• Chemical name: Sulfonamide benzoic acid; nicotinamide
• Formula: C19 H18 N5 O6 S
• Calculated formula: C19 H18 N5 O6 S
• SMILES: S(=O)(=O)(N)c1ccc(C(=O)O)cc1.O=C(N)c1cnccc1.O=C(c1cnccc1)N
• 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: 5.0179 ± 0.0005 Å
• b: 11.3168 ± 0.0017 Å
• c: 18.156 ± 0.002 Å
• α: 95.966 ± 0.012°
• β: 90.05 ± 0.009°
• γ: 95.469 ± 0.01°
• Cell volume: 1020.7 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0995
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.1482
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No