Information card for entry 4022518

Structure parameters

• Common name: resorcinarene
• Formula: C46 H59 N3 O17
• Calculated formula: C46 H59 N3 O16.8
• 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: 11.4558 ± 0.001 Å
• b: 11.6273 ± 0.001 Å
• c: 18.6627 ± 0.0016 Å
• α: 102.785 ± 0.002°
• β: 90.042 ± 0.002°
• γ: 102.881 ± 0.002°
• Cell volume: 2360 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0909
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1786
• Weighted residual factors for all reflections included in the refinement: 0.2055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No