Information card for entry 7201157

Structure parameters

• Common name: thiophanate-methyl, 1,2-dichloromethane
• Formula: C14 H18 Cl2 N4 O4 S2
• Calculated formula: C14 H18 Cl2 N4 O4 S2
• SMILES: S=C(NC(=O)OC)Nc1ccccc1NC(=S)NC(=O)OC.ClCCCl
• 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: 9.313 ± 0.002 Å
• b: 10.15 ± 0.002 Å
• c: 10.735 ± 0.002 Å
• α: 82.061 ± 0.011°
• β: 79.396 ± 0.012°
• γ: 79.411 ± 0.012°
• Cell volume: 974.7 ± 0.3 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No