Information card for entry 7201159

Structure parameters

• Common name: thiophanate-methyl, ethanol
• Formula: C26 H34 N8 O9 S4
• Calculated formula: C26 H34 N8 O9 S4
• SMILES: S=C(NC(=O)OC)Nc1ccccc1NC(=S)NC(=O)OC.OCC
• 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: 9.8415 ± 0.0019 Å
• b: 11.37 ± 0.002 Å
• c: 15.988 ± 0.003 Å
• α: 78.986 ± 0.01°
• β: 89.335 ± 0.01°
• γ: 72.146 ± 0.011°
• Cell volume: 1669.4 ± 0.6 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: 0.1835
• Residual factor for significantly intense reflections: 0.1717
• Weighted residual factors for significantly intense reflections: 0.4942
• Weighted residual factors for all reflections included in the refinement: 0.4969
• Goodness-of-fit parameter for all reflections included in the refinement: 2.166
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No