Information card for entry 7201160

Structure parameters

• Formula: C27 H34 N8 O9 S4
• Calculated formula: C27 H34 N8 O9 S4
• SMILES: S=C(NC(=O)OC)Nc1ccccc1NC(=S)NC(=O)OC.O=C(C)C
• 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: 10.206 ± 0.002 Å
• b: 11.153 ± 0.002 Å
• c: 17.062 ± 0.003 Å
• α: 76.69 ± 0.03°
• β: 86.07 ± 0.03°
• γ: 72.46 ± 0.03°
• Cell volume: 1802.1 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0555
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1271
• Weighted residual factors for all reflections included in the refinement: 0.134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No