Information card for entry 7240447

Structure parameters

• Formula: C20 H22 N4 O5 S
• Calculated formula: C20 H22 N4 O5 S
• SMILES: n1c(nc(cc1C)C)NS(=O)(=O)c1ccc(cc1)N.c1(c(c(ccc1)C)O)C(=O)O
• Title of publication: Solution and calorimetric thermodynamic study of a new 1:1 sulfamethazine ‒ 3- methylsalicylic acid co-crystal
• Authors of publication: Ahuja, Dipali; Svärd, Michael; Lusi, Matteo; Rasmuson, Ake
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 11.0926 ± 0.0006 Å
• b: 14.8423 ± 0.0008 Å
• c: 25.6676 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4225.9 ± 0.4 ų
• Cell temperature: 104 ± 2 K
• Ambient diffraction temperature: 104 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0726
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.159
• Diffraction radiation wavelength: 0.71076 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No