Information card for entry 1515996

Structure parameters

• Formula: C66 H72 N12
• Calculated formula: C66 H72 N12
• Title of publication: Predicted crystal energy landscapes of porous organic cages
• Authors of publication: Pyzer-Knapp, Edward O.; Thompson, Hugh P. G.; Schiffmann, Florian; Jelfs, Kim E.; Chong, Samantha Y.; Little, Marc A.; Cooper, Andrew I.; Day, Graeme M.
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 6
• Pages of publication: 2235
• a: 24.242 ± 0.009 Å
• b: 24.242 ± 0.009 Å
• c: 24.242 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 14246 ± 9 ų
• Cell temperature: 350 K
• Ambient diffraction temperature: 350 K
• Number of distinct elements: 3
• 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: 0.127
• Residual factor for significantly intense reflections: 0.1146
• Weighted residual factors for significantly intense reflections: 0.2692
• Weighted residual factors for all reflections included in the refinement: 0.2904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.338
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No