Information card for entry 4022521

Structure parameters

• Common name: pyrrogallolarene
• Formula: C80 H136 O11
• Calculated formula: C80 H136 O16
• SMILES: Oc1c2C(CCCCCCCCCCC)c3c(O)c(O)c(O)c(C(c4c(O)c(O)c(O)c(C(c5c(O)c(O)c(O)c(C(c(c(O)c1O)c2)CCCCCCCCCCC)c5)CCCCCCCCCCC)c4)CCCCCCCCCCC)c3.OCC.OCC.OCC.OCC
• 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: 11.157 ± 0.003 Å
• b: 16.173 ± 0.004 Å
• c: 23.393 ± 0.007 Å
• α: 108.866 ± 0.016°
• β: 91.142 ± 0.012°
• γ: 96.117 ± 0.014°
• Cell volume: 3964.9 ± 1.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0864
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1396
• Weighted residual factors for all reflections included in the refinement: 0.1583
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No