Information card for entry 4134127

Structure parameters

• Formula: C136 H118 F42 N16 O6 P7
• Calculated formula: C136 H118 F42 N16 O6 P7
• 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: 40.109 ± 0.004 Å
• b: 40.109 ± 0.004 Å
• c: 10.8259 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 17416 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.1341
• Residual factor for significantly intense reflections: 0.1051
• Weighted residual factors for significantly intense reflections: 0.2703
• Weighted residual factors for all reflections included in the refinement: 0.2963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No