Information card for entry 4022517

Structure parameters

• Common name: resorcinarene
• Formula: C62 H63 O10
• Calculated formula: C62 H63 O10
• SMILES: [C@H]1(CCc2ccccc2)c2c(cc(c(c2)[C@@H](CCc2ccccc2)c2c(cc(c(c2)[C@@H](CCc2ccccc2)c2c(cc(c(c2)[C@@H](CCc2ccccc2)c2c(cc(c1c2)O)O)O)O)O)O)O)O.CO.CO
• Title of publication: Solvent-Stabilized Molecular Capsules
• Authors of publication: Alexander Shivanyuk; Jan C. Friese; Steve Döring; Julius Rebek, Jr.
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 6489 - 6496
• a: 11.663 ± 0.003 Å
• b: 14.711 ± 0.003 Å
• c: 15.699 ± 0.003 Å
• α: 98.691 ± 0.004°
• β: 91.894 ± 0.004°
• γ: 102.227 ± 0.004°
• Cell volume: 2596.2 ± 0.9 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: 0.2287
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.1644
• Goodness-of-fit parameter for all reflections included in the refinement: 0.926
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No