Information card for entry 7107472

Structure parameters

• Formula: C108 H186 Br4 N18 O11
• Calculated formula: C108 H40 Br4 N18 O10.84
• 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: 12.2557 ± 0.0018 Å
• b: 37.945 ± 0.006 Å
• c: 13.0316 ± 0.0019 Å
• α: 90°
• β: 96.945 ± 0.002°
• γ: 90°
• Cell volume: 6015.8 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1721
• Residual factor for significantly intense reflections: 0.1089
• Weighted residual factors for significantly intense reflections: 0.273
• Weighted residual factors for all reflections included in the refinement: 0.2947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.688
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No