Information card for entry 4129754

Structure parameters

• Formula: C48 H42 F24 N6 P4 S2
• Calculated formula: C48 H42 F24 N6 P4 S2
• SMILES: C1[n+]2ccc(cc2)c2sc(c3cc[n+](cc3)Cc3ccc(cc3)C[n+]3ccc(cc3)c3sc(c4cc[n+](cc4)Cc4ccc1cc4)cc3)cc2.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].CC#N.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].CC#N
• Title of publication: Energy and Electron Transfer Dynamics within a Series of Perylene Diimide/Cyclophane Systems.
• Authors of publication: Ryan, Seán T J; Young, Ryan M.; Henkelis, James J.; Hafezi, Nema; Vermeulen, Nicolaas A.; Hennig, Andreas; Dale, Edward J.; Wu, Yilei; Krzyaniak, Matthew D.; Fox, Athan; Nau, Werner M.; Wasielewski, Michael R.; Stoddart, J. Fraser; Scherman, Oren A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 48
• Pages of publication: 15299 - 15307
• a: 7.7663 ± 0.0003 Å
• b: 10.6382 ± 0.0004 Å
• c: 17.0714 ± 0.0007 Å
• α: 89.292 ± 0.002°
• β: 83.763 ± 0.002°
• γ: 73.444 ± 0.002°
• Cell volume: 1343.7 ± 0.09 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 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: 0.0676
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.127
• Weighted residual factors for all reflections included in the refinement: 0.1363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No