Information card for entry 7201156

Structure parameters

• Common name: thiophanate-methyl, dichloromethane
• Formula: C13 H16 Cl2 N4 O4 S2
• Calculated formula: C13 H16 Cl2 N4 O4 S2
• SMILES: S=C(NC(=O)OC)Nc1ccccc1NC(=S)NC(=O)OC.ClCCl
• 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 ± 0.006 Å
• b: 10.145 ± 0.006 Å
• c: 10.777 ± 0.007 Å
• α: 83.04 ± 0.04°
• β: 80 ± 0.04°
• γ: 80.12 ± 0.04°
• Cell volume: 983.5 ± 1.1 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: 0.0835
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for significantly intense reflections: 0.1772
• Weighted residual factors for all reflections included in the refinement: 0.1881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No