Information card for entry 2231656

Structure parameters

• Common name: triflusulfuron-methyl‒triazine amine (1/1)
• Chemical name: methyl 2-{[4-dimethylamino-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2- yl]carbamoylsulfamoyl}-3-methylbenzoate‒ 2-amino-4-dimethylamino-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine (1/1)
• Formula: C24 H29 F6 N11 O7 S
• Calculated formula: C24 H29 F6 N11 O7 S
• SMILES: Nc1nc(OCC(F)(F)F)nc(n1)N(C)C.COC(=O)c1cccc(c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C)C
• Title of publication: A 1:1 co-crystal of the herbicide triflusulfuron-methyl and its degradation product triazine amine
• Authors of publication: Mereiter, Kurt
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2321 - o2322
• a: 9.0388 ± 0.0018 Å
• b: 12.12 ± 0.002 Å
• c: 27.82 ± 0.005 Å
• α: 90°
• β: 91.883 ± 0.003°
• γ: 90°
• Cell volume: 3046 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0979
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1349
• Weighted residual factors for all reflections included in the refinement: 0.1523
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes