Information card for entry 4134129

Structure parameters

• Formula: C32 H30 F12 N4 O4 P2
• Calculated formula: C32 H30 F12 N4 O4 P2
• SMILES: C1(=O)c2ccc3c4c(ccc(C(=O)N1CC[NH+](C)C)c24)c1ccc2C(=O)N(C(=O)c4ccc3c1c24)CC[NH+](C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• 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: 6.009 ± 0.002 Å
• b: 8.492 ± 0.003 Å
• c: 16.817 ± 0.006 Å
• α: 81.867 ± 0.007°
• β: 86.681 ± 0.008°
• γ: 71.757 ± 0.007°
• Cell volume: 806.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1055
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No