Information card for entry 7109033

Structure parameters

• Formula: C45 H51 N O4
• Calculated formula: C45 H51 N O4
• 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: 9.4797 ± 0.0008 Å
• b: 19.1121 ± 0.0012 Å
• c: 41.8099 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7575 ± 0.8 ų
• Cell temperature: 190 K
• Ambient diffraction temperature: 190 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P b n 21
• Hall space group symbol: P 2c -2ab
• Residual factor for all reflections: 0.1355
• Residual factor for significantly intense reflections: 0.1117
• Weighted residual factors for significantly intense reflections: 0.1847
• Weighted residual factors for all reflections included in the refinement: 0.1929
• Goodness-of-fit parameter for significantly intense reflections: 3.28
• Goodness-of-fit parameter for all reflections included in the refinement: 2.98
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No