Information card for entry 7206197

Structure parameters

• Formula: C18 H26 N4 O6 S2
• Calculated formula: C18 H26 N4 O6 S2
• 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: 16.8293 ± 0.0003 Å
• b: 17.0275 ± 0.0003 Å
• c: 8.2545 ± 0.0002 Å
• α: 90°
• β: 111.119 ± 0.003°
• γ: 90°
• Cell volume: 2206.54 ± 0.09 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: 0.0704
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1799
• Weighted residual factors for all reflections included in the refinement: 0.187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No