Information card for entry 7201158

Structure parameters

• Common name: thiophanate-methyl, methanol
• Formula: C25 H32 N8 O9 S4
• Calculated formula: C25 H28 N8 O9 S4
• 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: 10.016 ± 0.003 Å
• b: 11.43 ± 0.003 Å
• c: 15.904 ± 0.005 Å
• α: 101.734 ± 0.01°
• β: 90.33 ± 0.011°
• γ: 107.692 ± 0.009°
• Cell volume: 1693.9 ± 0.9 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1077
• Residual factor for significantly intense reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.1975
• Weighted residual factors for all reflections included in the refinement: 0.2339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No