Information card for entry 7206199

Structure parameters

• Formula: C19 H23 N5 O4 S2
• Calculated formula: C19 H23 N5 O4 S2
• SMILES: S=C(NC(=O)OCC)Nc1ccccc1NC(=S)NC(=O)OCC.n1ccccc1
• 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: 8.8104 ± 0.0009 Å
• b: 11.3513 ± 0.0013 Å
• c: 12.5 ± 0.002 Å
• α: 66.635 ± 0.007°
• β: 77.989 ± 0.006°
• γ: 77.883 ± 0.005°
• Cell volume: 1111.1 ± 0.3 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: 0.0757
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No