Information card for entry 7106954

Structure parameters

• Common name: AI5 cavitand
• Chemical name: AI5 cavitand
• Formula: C79 H93 Br2 N4 O12
• Calculated formula: C79.5 H93.5 Br2 N4 O12
• Title of publication: Hydrogen-bond driven assembly of a molecular capsule facilitated by supramolecular chelation
• Authors of publication: Christer B. Aakeroy; Arbin Rajbanshi; John Desper
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 11411
• a: 13.3457 ± 0.0007 Å
• b: 19.5826 ± 0.0009 Å
• c: 14.055 ± 0.0008 Å
• α: 90°
• β: 99.793 ± 0.002°
• γ: 90°
• Cell volume: 3619.7 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.1321
• Residual factor for significantly intense reflections: 0.0823
• Weighted residual factors for significantly intense reflections: 0.2499
• Weighted residual factors for all reflections included in the refinement: 0.2791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.251
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No