Information card for entry 1519653

Structure parameters

• Formula: C41 H46 O5
• Calculated formula: C41 H46 O5
• SMILES: c12Cc3ccc4c(Cc5c(ccc(Cc6cccc(Cc(ccc1)c2OCCC)c6OCCC)c5OCCC)C4=O)c3OCCC
• Title of publication: Intramolecularly Bridged Calix[4]arenes with Pronounced Complexation Ability toward Neutral Compounds.
• Authors of publication: Slavík, Petr; Eigner, Václav; Lhoták, Pavel
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 11
• Pages of publication: 2788 - 2791
• a: 34.9361 ± 0.0016 Å
• b: 10.48642 ± 0.00015 Å
• c: 26.842 ± 0.0012 Å
• α: 90°
• β: 135.583 ± 0.008°
• γ: 90°
• Cell volume: 6882.4 ± 1.1 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Ambient diffracton pressure: 101 kPa
• Number of distinct elements: 3
• 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: 0.038
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for all reflections: 0.0776
• Weighted residual factors for significantly intense reflections: 0.0736
• Weighted residual factors for all reflections included in the refinement: 0.0776
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8837
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No