Information card for entry 7206195

Structure parameters

• Formula: C17 H24 N4 O5 S2
• Calculated formula: C17 H24 N4 O5 S2
• SMILES: C(=O)(NC(=S)Nc1ccccc1NC(=S)NC(=O)OCC)OCC.O=C(C)C
• 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: 16.0607 ± 0.0002 Å
• b: 17.4629 ± 0.0002 Å
• c: 8.456 ± 0.0001 Å
• α: 90°
• β: 111.432 ± 0.003°
• γ: 90°
• Cell volume: 2207.63 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0393
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No