Information card for entry 7201165

Structure parameters

• Common name: thiophanate-methyl, dioxane
• Formula: C16 H22 N4 O6 S2
• Calculated formula: C16 H22 N4 O6 S2
• SMILES: S=C(NC(=O)OC)Nc1ccccc1NC(=S)NC(=O)OC.O1CCOCC1
• Title of publication: Polymorphism and versatile solvate formation of thiophanate-methyl
• Authors of publication: Nauha, Elisa; Saxell, Heidi; Nissinen, Maija; Kolehmainen, Erkki; Schäfer, Ansgar; Schlecker, Rainer
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 11
• Pages of publication: 2536
• a: 21.97 ± 0.01 Å
• b: 11.428 ± 0.005 Å
• c: 17.147 ± 0.007 Å
• α: 90°
• β: 111.244 ± 0.018°
• γ: 90°
• Cell volume: 4013 ± 3 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• 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: 0.0741
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for significantly intense reflections: 0.1866
• Weighted residual factors for all reflections included in the refinement: 0.1954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No