Information card for entry 4125852

Structure parameters

• Formula: C60 H68 F12 N4 O2 P2
• Calculated formula: C60 H68 F12 N4 O2 P2
• SMILES: c12ccc(C[n+]3ccc(cc3)c3cc[n+](cc3)Cc3ccc(cc3)c3ccc(cc3)C[n+]3ccc(c4cc[n+](Cc5ccc2cc5)cc4)cc3)cc1.CC(C)OC(C)C.[P](F)(F)(F)(F)(F)[F-].CC(C)OC(C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Size-Matched Radical Multivalency.
• Authors of publication: Lipke, Mark C.; Cheng, Tao; Wu, Yilei; Arslan, Hasan; Xiao, Hai; Wasielewski, Michael R.; Goddard, William A.; Stoddart, J. Fraser
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 18.9571 ± 0.001 Å
• b: 11.286 ± 0.0006 Å
• c: 13.8878 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2971.3 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0873
• Residual factor for significantly intense reflections: 0.0842
• Weighted residual factors for significantly intense reflections: 0.2506
• Weighted residual factors for all reflections included in the refinement: 0.2538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No