Information card for entry 1508092

Structure parameters

• Common name: cage3a-catenane
• Formula: C115 H154 N24 O10
• Calculated formula: C114.98 H127.92 N24 O9.98
• Title of publication: Triply interlocked covalent organic cages.
• Authors of publication: Hasell, Tom; Wu, Xiaofeng; Jones, James T. A.; Bacsa, John; Steiner, Alexander; Mitra, Tamoghna; Trewin, Abbie; Adams, Dave J.; Cooper, Andrew I.
• Journal of publication: Nature chemistry
• Year of publication: 2010
• Journal volume: 2
• Journal issue: 9
• Pages of publication: 750 - 755
• a: 20.043 ± 0.003 Å
• b: 20.043 ± 0.003 Å
• c: 55.912 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 19452 ± 6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.1655
• Residual factor for significantly intense reflections: 0.1286
• Weighted residual factors for significantly intense reflections: 0.3111
• Weighted residual factors for all reflections included in the refinement: 0.3396
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No