Information card for entry 4130522

Structure parameters

• Formula: C70 H72 F18 N8 P3
• Calculated formula: C70 H72 F18 N8 P3
• SMILES: C1[n+]2ccc(cc2)c2cc[n+](cc2)Cc2ccc(C[n+]3ccc(cc3)c3cc[n+](cc3)Cc3ccc1cc3)cc2.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[n+]1(ccc(cc1)c1cc[n+](cc1)CCc1cc(cc(c1)C)C)CCc1cc(cc(c1)C)C.N#CC.[P](F)(F)(F)(F)(F)[F-].N#CC
• Title of publication: Influence of Constitution and Charge on Radical Pairing Interactions in Tris-radical Tricationic Complexes.
• Authors of publication: Cheng, Chuyang; Cheng, Tao; Xiao, Hai; Krzyaniak, Matthew D.; Wang, Yuping; McGonigal, Paul R.; Frasconi, Marco; Barnes, Jonathan C.; Fahrenbach, Albert C.; Wasielewski, Michael R.; Goddard, 3rd, William A; Stoddart, J. Fraser
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 26
• Pages of publication: 8288 - 8300
• a: 9.938 ± 0.002 Å
• b: 13.616 ± 0.003 Å
• c: 14.482 ± 0.003 Å
• α: 113.563 ± 0.006°
• β: 99.933 ± 0.007°
• γ: 101.953 ± 0.007°
• Cell volume: 1684.6 ± 0.6 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: 0.0313
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No