Information card for entry 4134128

Structure parameters

• Formula: C32 H22 N4
• Calculated formula: C32 H22 N4
• 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: 14.0428 ± 0.0012 Å
• b: 10.8941 ± 0.0009 Å
• c: 16.0875 ± 0.0013 Å
• α: 90°
• β: 113.291 ± 0.005°
• γ: 90°
• Cell volume: 2260.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.03 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0667
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.171
• Weighted residual factors for all reflections included in the refinement: 0.1751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No