Information card for entry 7206201

Structure parameters

• Formula: C14 H18 N4 O4 S2
• Calculated formula: C14 H18 N4 O4 S2
• SMILES: S=C(NC(=O)OCC)Nc1ccccc1NC(=S)NC(=O)OCC
• Title of publication: Comparison of the polymorphs and solvates of two analogous fungicides—a case study of the applicability of a supramolecular synthon approach in crystal engineering
• Authors of publication: Nauha, Elisa; Ojala, Antti; Nissinen, Maija; Saxell, Heidi
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 15
• Pages of publication: 4956
• a: 10.7333 ± 0.0005 Å
• b: 11.8079 ± 0.0007 Å
• c: 16.2174 ± 0.0012 Å
• α: 95.293 ± 0.003°
• β: 100.405 ± 0.004°
• γ: 113.044 ± 0.004°
• Cell volume: 1829.9 ± 0.2 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: 0.0963
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1413
• Weighted residual factors for all reflections included in the refinement: 0.1633
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No