Information card for entry 1519654

Structure parameters

• Formula: C48.5 H58 O6.5
• Calculated formula: C48.5 H58 O6.5
• SMILES: OC1(c2c3Cc4c1ccc(Cc1cccc(Cc5cccc(Cc(c3OCCC)cc2)c5OCCC)c1OCCC)c4OCCC)c1ccccc1.OC.OC
• 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: 20.7243 ± 0.0006 Å
• b: 10.45113 ± 0.00017 Å
• c: 21.5504 ± 0.0005 Å
• α: 90°
• β: 113.543 ± 0.003°
• γ: 90°
• Cell volume: 4279.1 ± 0.2 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Ambient diffracton pressure: 101 kPa
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.091
• Residual factor for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections: 0.2214
• Weighted residual factors for significantly intense reflections: 0.2127
• Weighted residual factors for all reflections included in the refinement: 0.2213
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9818
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No