Information card for entry 7201168

Structure parameters

• Common name: thiophanate-methyl, benzene
• Formula: C18 H20 N4 O4 S2
• Calculated formula: C18 H20 N4 O4 S2
• SMILES: S=C(NC(=O)OC)Nc1ccccc1NC(=S)NC(=O)OC.c1ccccc1
• 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: 8.4106 ± 0.0008 Å
• b: 9.9524 ± 0.0009 Å
• c: 12.9517 ± 0.0012 Å
• α: 107.946 ± 0.004°
• β: 101.732 ± 0.005°
• γ: 96.683 ± 0.004°
• Cell volume: 991.01 ± 0.16 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: 0.0413
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No