Information card for entry 4106813

Structure parameters

• Formula: C72 H84 I N12
• Calculated formula: C72 H84 I1.0088 N12
• Title of publication: Molecular Doping of Porous Organic Cages
• Authors of publication: Tom Hasell; Marc Schmidtmann; Andrew I. Cooper
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 14920 - 14923
• a: 24.933 ± 0.003 Å
• b: 24.933 ± 0.003 Å
• c: 24.933 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 15500 ± 3 ų
• Cell temperature: 358 ± 2 K
• Ambient diffraction temperature: 358 ± 2 K
• Number of distinct elements: 4
• Space group number: 210
• Hermann-Mauguin space group symbol: F 41 3 2
• Hall space group symbol: F 4d 2 3
• Residual factor for all reflections: 0.1479
• Residual factor for significantly intense reflections: 0.1046
• Weighted residual factors for significantly intense reflections: 0.2549
• Weighted residual factors for all reflections included in the refinement: 0.2733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.621
• Diffraction radiation wavelength: 0.7749 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No