Information card for entry 4122794

Structure parameters

• Chemical name: PMIdimer1
• Formula: C69 H53 Cl3 N2 O6
• Calculated formula: C69 H53 Cl3 N2 O6
• 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: 23.344 ± 0.0015 Å
• b: 14.6417 ± 0.0009 Å
• c: 15.9048 ± 0.001 Å
• α: 90°
• β: 102.03 ± 0.004°
• γ: 90°
• Cell volume: 5316.8 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.2039
• Residual factor for significantly intense reflections: 0.1517
• Weighted residual factors for significantly intense reflections: 0.3748
• Weighted residual factors for all reflections included in the refinement: 0.4083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.394
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No