Information card for entry 7206200

Structure parameters

• Formula: C56 H70 N12 O12 S6
• Calculated formula: C56 H70 N12 O12 S6
• 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: 11.7631 ± 0.0002 Å
• b: 11.7631 ± 0.0002 Å
• c: 48.5257 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6714.5 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 95
• Hermann-Mauguin space group symbol: P 43 2 2
• Hall space group symbol: P 4cw 2c
• Residual factor for all reflections: 0.0631
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No