Information card for entry 1508094

Structure parameters

• Common name: cage3c-catenane-xylene
• Formula: C120 H124 N24
• Calculated formula: C120 H126 N24
• SMILES: N1=Cc2cc3C=NCCN=Cc4cc5C=NCCN=Cc6cc(C=NCC1)cc(C=NCCN=Cc1cc(C=NCCN=Cc(c2)c3)cc(c1)C=NCCN=Cc(c5)c4)c6.c1(ccc(cc1)C)C.c1(ccc(cc1)C)C
• 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: 25.511 ± 0.009 Å
• b: 16.802 ± 0.006 Å
• c: 24.782 ± 0.008 Å
• α: 90°
• β: 101.733 ± 0.005°
• γ: 90°
• Cell volume: 10401 ± 6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0951
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1395
• Weighted residual factors for all reflections included in the refinement: 0.1574
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No