Information card for entry 2230647

Structure parameters

• Common name: Trifluorsulfuron-methyl
• Chemical name: Methyl 2-({[4-dimethylamino-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2- yl]carbamoyl}sulfamoyl)-3-methylbenzoate
• Formula: C17 H19 F3 N6 O6 S
• Calculated formula: C17 H19 F3 N6 O6 S
• SMILES: S(=O)(=O)(NC(=O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C)c1c(cccc1C)C(=O)OC
• Title of publication: The herbicide triflusulfuron-methyl
• Authors of publication: Mereiter, Kurt
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1778 - o1779
• a: 16.7107 ± 0.0011 Å
• b: 15.6406 ± 0.0011 Å
• c: 17.1875 ± 0.0012 Å
• α: 90°
• β: 107.035 ± 0.001°
• γ: 90°
• Cell volume: 4295.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0383
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes