Information card for entry 2022998

Structure parameters

• Chemical name: <i>N</i>-[6-Amino-4-(methylsulfanyl)-1,2-dihydro-1,3,5-triazin-2-ylidene]benzenesulfonamide
• Formula: C10 H11 N5 O2 S2
• Calculated formula: C10 H11 N5 O2 S2
• Title of publication: An unexpected tautomer: synthesis and crystal structure of <i>N</i>-[6-amino-4-(methyl-sulfan-yl)-1,2-di-hydro-1,3,5-triazin-2-yl-idene]benzenesulfonamide.
• Authors of publication: Mohamed-Ezzat, Reham A; Elgemeie, Galal H.; Jones, Peter G.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: Pt 2
• Pages of publication: 120 - 124
• a: 5.44832 ± 0.00009 Å
• b: 9.03714 ± 0.00014 Å
• c: 26.1141 ± 0.0004 Å
• α: 90°
• β: 92.9914 ± 0.0014°
• γ: 90°
• Cell volume: 1284.03 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 0.13 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: 0.0312
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0845
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes