Information card for entry 4106954

Structure parameters

• Formula: C124.5 H89.5 Cl13.5 F12 N12 O0.5
• Calculated formula: C124.5 H88 Cl13.17 F12 N12 O0.495
• 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: 30.587 ± 0.002 Å
• b: 30.587 ± 0.002 Å
• c: 21.553 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 17463 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.1229
• Residual factor for significantly intense reflections: 0.0828
• Weighted residual factors for significantly intense reflections: 0.2118
• Weighted residual factors for all reflections included in the refinement: 0.2298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.249
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No