Information card for entry 4030143

Structure parameters

• Formula: C84 H120 O16
• Calculated formula: C84 H120 O16
• SMILES: O(c1c2cc(c(OC)c1)[C@H]1c3cc([C@@H](c4cc([C@H]5c6cc([C@@H]2CC(=O)OCCCCCCCCC/C=C/CCCCCCCCCOC(=O)C5)c(OC)cc6OC)c(OC)cc4OC)CC(=O)OCCCCCCCCC/C=C/CCCCCCCCCOC(=O)C1)c(OC)cc3OC)C
• Title of publication: Synthesis of a double-spanned resorc[4]arene via ring-closing metathesis and calculation of aggregation propensity.
• Authors of publication: Ghirga, Francesca; Quaglio, Deborah; Iovine, Valentina; Botta, Bruno; Pierini, Marco; Mannina, Luisa; Sobolev, Anatoly P.; Ugozzoli, Franco; D'Acquarica, Ilaria
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 22
• Pages of publication: 11051 - 11060
• a: 15.775 ± 0.005 Å
• b: 22.923 ± 0.005 Å
• c: 12.27 ± 0.005 Å
• α: 99.919 ± 0.005°
• β: 111.026 ± 0.005°
• γ: 81.18 ± 0.005°
• Cell volume: 4059 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1983
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.1854
• Weighted residual factors for all reflections included in the refinement: 0.1927
• Goodness-of-fit parameter for all reflections included in the refinement: 0.799
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No