Information card for entry 4134126

Structure parameters

• Formula: C136 H104 F24 N8 O20
• Calculated formula: C136 H104 F24 N8 O20
• Title of publication: XCage: A Tricyclic Octacationic Receptor for Perylene Diimide with Picomolar Affinity in Water.
• Authors of publication: Liu, Wenqi; Bobbala, Sharan; Stern, Charlotte L.; Hornick, Jessica; Liu, Yugang; Enciso, Alan Enrique; Scott, Evan A.; Stoddart, J. Fraser
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 11.0308 ± 0.0014 Å
• b: 15.926 ± 0.002 Å
• c: 19.347 ± 0.003 Å
• α: 99.202 ± 0.006°
• β: 99.067 ± 0.006°
• γ: 104.442 ± 0.006°
• Cell volume: 3179 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1439
• Weighted residual factors for all reflections included in the refinement: 0.1503
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No