Information card for entry 4027039

Structure parameters

• Formula: C38 H43 F3 O7 S5
• Calculated formula: C38 H43 F3 O7 S5
• Title of publication: S-Alkylation of Thiacalixarenes: How the Regio- and Stereoselectivities Depend on the Starting Conformation
• Authors of publication: Ondrej Kundrat; Hana Dvorakova; Stanislav Böhm; Vaclav Eigner; Pavel Lhotak
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 2272 - 2278
• a: 8.8 ± 0.0002 Å
• b: 18.12 ± 0.0002 Å
• c: 25.465 ± 0.0004 Å
• α: 94.159 ± 0.0009°
• β: 91.18 ± 0.0007°
• γ: 98.499 ± 0.0009°
• Cell volume: 4003.36 ± 0.12 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Ambient diffracton pressure: 101 kPa
• 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: 0.0702
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for all reflections: 0.1314
• Weighted residual factors for significantly intense reflections: 0.1196
• Weighted residual factors for all reflections included in the refinement: 0.1314
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9621
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No