Information card for entry 7107471

Structure parameters

• Formula: C80 H124 Br3 N17 O10
• Calculated formula: C80.06 H35 Br3 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: 32.939 ± 0.003 Å
• b: 19.383 ± 0.002 Å
• c: 28.226 ± 0.003 Å
• α: 90°
• β: 97.879 ± 0.002°
• γ: 90°
• Cell volume: 17851 ± 3 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: 0.1238
• Residual factor for significantly intense reflections: 0.0795
• Weighted residual factors for significantly intense reflections: 0.223
• Weighted residual factors for all reflections included in the refinement: 0.2626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No