Information card for entry 7107468

Structure parameters

• Formula: C80 H124 Cl3 N17 O10
• Calculated formula: C80.03 H40 Cl3 N17 O10
• Title of publication: Ion-pair induced self-assembly of molecular barrels with encapsulated tetraalkylammonium cations based on a bis-trisurea stave
• Authors of publication: Shaoguang Li; Wei Meiying; Xiaojuan Huang; Xiao-Juan Yang; Biao Wu
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 3097
• a: 32.425 ± 0.008 Å
• b: 19.215 ± 0.005 Å
• c: 28.184 ± 0.007 Å
• α: 90°
• β: 98.692 ± 0.004°
• γ: 90°
• Cell volume: 17358 ± 8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2492
• Residual factor for significantly intense reflections: 0.1456
• Weighted residual factors for significantly intense reflections: 0.3504
• Weighted residual factors for all reflections included in the refinement: 0.3879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.794
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No