Information card for entry 4122788

Structure parameters

• Formula: C82 H94 F36 N16 P6
• Calculated formula: C82 H94 F36 N16 P6
• SMILES: C1c2ccc(cc2)C[n+]2ccc(cc2)c2cc[n+](cc2)Cc2ccc(cc2)C[n+]2ccc(cc2)c2cc[n+]1cc2.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[n+]1(CCC[n+]2ccc(cc2)c2cc[n+](cc2)CCC[n+]2cc(cc(c2)C)C)cc(cc(c1)C)C.N#CC.N#CC.N#CC.N#CC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC.N#CC.N#CC.N#CC.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Energetically demanding transport in a supramolecular assembly.
• Authors of publication: Cheng, Chuyang; McGonigal, Paul R.; Liu, Wei-Guang; Li, Hao; Vermeulen, Nicolaas A.; Ke, Chenfeng; Frasconi, Marco; Stern, Charlotte L.; Goddard Iii, William A.; Stoddart, J. Fraser
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 42
• Pages of publication: 14702 - 14705
• a: 18.8758 ± 0.001 Å
• b: 20.3394 ± 0.0013 Å
• c: 13.1067 ± 0.0008 Å
• α: 90°
• β: 104.883 ± 0.003°
• γ: 90°
• Cell volume: 4863.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.98 K
• Number of distinct elements: 5
• 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: 0.0744
• Residual factor for significantly intense reflections: 0.0696
• Weighted residual factors for significantly intense reflections: 0.187
• Weighted residual factors for all reflections included in the refinement: 0.1898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No