Information card for entry 4106952

Structure parameters

• Formula: C120 H96 N12
• Calculated formula: C120 H96 N12
• SMILES: c1c2C=N[C@H](c3ccccc3)[C@H](N=Cc3cc4cc(c3)C=N[C@@H]([C@H](N=Cc3cc5C=N[C@@H]([C@H](N=Cc(c2)cc1C=N[C@@H]([C@H](N=Cc1cc(cc(c1)C=N[C@@H]([C@H](N=C4)c1ccccc1)c1ccccc1)C=N[C@@H]([C@H](N=Cc(c3)c5)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Supramolecular Engineering of Intrinsic and Extrinsic Porosity in Covalent Organic Cages
• Authors of publication: Michael J. Bojdys; Michael E. Briggs; James T. A. Jones; Dave J. Adams; Samantha Y. Chong; Marc Schmidtmann; Andrew I. Cooper
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 16566 - 16571
• a: 29.494 ± 0.005 Å
• b: 29.494 ± 0.005 Å
• c: 11.036 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 8314 ± 3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.0867
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.6889 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No