Information card for entry 4122795

Structure parameters

• Formula: C80.88 H59.38 Cl4.12 N2 O5.5
• Calculated formula: C80.875 H59.375 Cl4.125 N2 O5.5
• Title of publication: Energy Flow Dynamics within Cofacial and Slip-Stacked Perylene-3,4-dicarboximide Dimer Models of π-Aggregates.
• Authors of publication: Lindquist, Rebecca J.; Lefler, Kelly M.; Brown, Kristen E.; Dyar, Scott M.; Margulies, Eric A.; Young, Ryan M.; Wasielewski, Michael R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 42
• Pages of publication: 14912 - 14923
• a: 17.3715 ± 0.0012 Å
• b: 21.011 ± 0.0015 Å
• c: 21.0234 ± 0.0014 Å
• α: 73.849 ± 0.005°
• β: 71.103 ± 0.005°
• γ: 69.341 ± 0.005°
• Cell volume: 6675.5 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.97 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: 0.1568
• Residual factor for significantly intense reflections: 0.0963
• Weighted residual factors for significantly intense reflections: 0.2415
• Weighted residual factors for all reflections included in the refinement: 0.2686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No