Information card for entry 7109032

Structure parameters

• Formula: C45 H49 N O5 S
• Calculated formula: C45 H49 N O5 S
• Title of publication: Calix[4]arenes with intramolecularly bridged meta positions prepared via Pd-catalysed double C-H activation
• Authors of publication: Jan Holub; Vaclav Eigner; Lukas Vrzal; Hana Dvorakova; Pavel Lhotak
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 2798
• a: 41.227 ± 0.004 Å
• b: 11.524 ± 0.003 Å
• c: 16.668 ± 0.002 Å
• α: 90°
• β: 98.418 ± 0.011°
• γ: 90°
• Cell volume: 7834 ± 2 ų
• Cell temperature: 210 K
• Ambient diffraction temperature: 210 K
• Ambient diffracton pressure: 101 kPa
• 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: 0.1282
• Residual factor for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections: 0.1975
• Weighted residual factors for significantly intense reflections: 0.1271
• Weighted residual factors for all reflections included in the refinement: 0.1975
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9112
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No