Information card for entry 1508093

Structure parameters

• Common name: cage3b-catenane
• Formula: C73.5 H87 Cl15 N12
• Calculated formula: C68.5 H77 Cl5 N12
• SMILES: ClCCl.ClCCl.ClCCl.N1=Cc2cc3cc(c2)C=N[C@H]2[C@H](N=Cc4cc5cc(c4)C=N[C@H]4[C@H](N=Cc6cc(cc(c6)C=N[C@@H]6CCC[C@H]6N=C3)C=N[C@@H]3CCC[C@H]3N=Cc3cc(cc(c3)C=N[C@H]3[C@H]1CCC3)C=N[C@@H]1CCC[C@H]1N=C5)CCC4)CCC2
• 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: 16.861 ± 0.003 Å
• b: 32.059 ± 0.006 Å
• c: 29.48 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 15935 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.1267
• Residual factor for significantly intense reflections: 0.1006
• Weighted residual factors for significantly intense reflections: 0.2551
• Weighted residual factors for all reflections included in the refinement: 0.2815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No