Information card for entry 7201164

Structure parameters

• Common name: thiophanate-methyl, tetrahydrofuran
• Formula: C16 H22 N4 O5 S2
• Calculated formula: C16 H22 N4 O5 S2
• SMILES: S=C(NC(=O)OC)Nc1ccccc1NC(=S)NC(=O)OC.O1CCCC1
• 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: 10.5457 ± 0.0019 Å
• b: 14.47 ± 0.003 Å
• c: 14.592 ± 0.002 Å
• α: 65.317 ± 0.008°
• β: 77.658 ± 0.01°
• γ: 76.287 ± 0.01°
• Cell volume: 1948.9 ± 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: 0.0606
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1494
• Weighted residual factors for all reflections included in the refinement: 0.1534
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No