Information card for entry 4129753

Structure parameters

• Formula: C119 H127.5 F36 N18.5 O10 P6
• Calculated formula: C119 H127.5 F36 N18.5 O10 P6
• 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: 18.7124 ± 0.0007 Å
• b: 20.003 ± 0.0008 Å
• c: 20.6195 ± 0.0008 Å
• α: 71.672 ± 0.002°
• β: 87.991 ± 0.002°
• γ: 64.714 ± 0.002°
• Cell volume: 6580 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.03 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: 0.0942
• Residual factor for significantly intense reflections: 0.0877
• Weighted residual factors for significantly intense reflections: 0.241
• Weighted residual factors for all reflections included in the refinement: 0.2475
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No