Information card for entry 1508095

Structure parameters

• Common name: cage4c-mesitylene
• Formula: C84 H96 N12
• Calculated formula: C84 H96 N12
• SMILES: N1=Cc2cc3cc(c2)C=NCCN=Cc2cc4C=NCCN=Cc5cc(cc(c5)C=NCCN=Cc5cc(C=NCC1)cc(c5)C=NCCN=Cc(c4)c2)C=NCCN=C3.c1(cc(cc(c1)C)C)C.c1c(cc(cc1C)C)C.c1(cc(cc(c1)C)C)C.c1c(cc(cc1C)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: 10.8757 ± 0.0017 Å
• b: 14.151 ± 0.002 Å
• c: 26.065 ± 0.004 Å
• α: 92.55 ± 0.003°
• β: 99.061 ± 0.003°
• γ: 104.57 ± 0.003°
• Cell volume: 3819.1 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1964
• Residual factor for significantly intense reflections: 0.1063
• Weighted residual factors for significantly intense reflections: 0.175
• Weighted residual factors for all reflections included in the refinement: 0.1982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No