Information card for entry 2016630

Structure parameters

• Common name: sulfasymazine
• Chemical name: 4-amino-<i>N</i>-(4,6-diethyl-1,3,5-triazin-2-yl)benzenesulfonamide
• Formula: C13 H17 N5 O2 S
• Calculated formula: C13 H17 N5 O2 S
• SMILES: S(=O)(=O)(Nc1nc(nc(n1)CC)CC)c1ccc(N)cc1
• Title of publication: Similar sulfonamides with different crystal structures: sulfasymazine and sulfatriazine
• Authors of publication: Haddow, Mairi F.; Gelbrich, Thomas; Griesser, Ulrich J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o309 - o312
• a: 9.3257 ± 0.0002 Å
• b: 16.7918 ± 0.0004 Å
• c: 9.86 ± 0.0002 Å
• α: 90°
• β: 110.693 ± 0.001°
• γ: 90°
• Cell volume: 1444.42 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0535
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes