Information card for entry 7201155

Structure parameters

• Common name: thiophanate-methyl,acetonitrile monohydrate
• Formula: C41 H51.5 N14.5 O13 S6
• Calculated formula: C41 H49.5 N14.5 O13 S6
• 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: 10.641 ± 0.002 Å
• b: 13.751 ± 0.003 Å
• c: 20.181 ± 0.004 Å
• α: 74.62 ± 0.03°
• β: 85.49 ± 0.03°
• γ: 77.97 ± 0.03°
• Cell volume: 2783.8 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1099
• Residual factor for significantly intense reflections: 0.0725
• Weighted residual factors for significantly intense reflections: 0.1745
• Weighted residual factors for all reflections included in the refinement: 0.2014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No