Information card for entry 7201154

Structure parameters

• Common name: thiophanate-methyl
• Formula: C12 H14 N4 O4 S2
• Calculated formula: C12 H14 N4 O4 S2
• SMILES: S=C(Nc1c(NC(=S)NC(=O)OC)cccc1)NC(=O)OC
• 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: 8.9524 ± 0.0018 Å
• b: 20.073 ± 0.004 Å
• c: 8.9959 ± 0.0018 Å
• α: 90°
• β: 107.48 ± 0.03°
• γ: 90°
• Cell volume: 1541.9 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1125
• 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