Information card for entry 7229348

Structure parameters

• Common name: SMT-DMSO
• Chemical name: Sulfamethazine-DMSO Solvate
• Formula: C14 H20 N4 O3 S2
• Calculated formula: C14 H20 N4 O3 S2
• SMILES: S(=O)(=O)(c1ccc(cc1)N)Nc1nc(cc(n1)C)C.S(=O)(C)C
• Title of publication: Study of three solvates of sulfamethazine
• Authors of publication: Ahuja, Dipali; Bannigan, Pauric; Rasmuson, Ake
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 9.3368 ± 0.0004 Å
• b: 13.3286 ± 0.0006 Å
• c: 14.8884 ± 0.0006 Å
• α: 90°
• β: 107.384 ± 0.001°
• γ: 90°
• Cell volume: 1768.18 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0517
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1295
• Weighted residual factors for all reflections included in the refinement: 0.1341
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No