Information card for entry 7229349

Structure parameters

• Common name: SMT-DMF
• Chemical name: Sulfamethazine-DMF Solvate
• Formula: C15 H21 N5 O3 S
• Calculated formula: C15 H21 N5 O3 S
• SMILES: S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(N)cc1.O=CN(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: 9.3986 ± 0.0006 Å
• b: 13.803 ± 0.0009 Å
• c: 14.5682 ± 0.001 Å
• α: 90°
• β: 71.354 ± 0.002°
• γ: 90°
• Cell volume: 1790.7 ± 0.2 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: 0.0566
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1334
• Weighted residual factors for all reflections included in the refinement: 0.1453
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No