Information card for entry 1558850

Structure parameters

• Chemical name: Ph4PDI_PXX
• Formula: C78 H56 N2 O6
• Calculated formula: C77 H57 N2 O6
• Title of publication: Charge-Transfer Biexciton Annihilation in a Donor-Acceptor Co-crystal yields High-Energy Long-Lived Charge Carriers
• Authors of publication: Wasielewski, Michael R.; Schlesinger, Itai; Powers-Riggs, Natalia E; Logsdon, Jenna L.; Qi, Yue; Miller, Stephen A.; Tempelaar, Roel; Young, Ryan Michael
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 6.9513 ± 0.0019 Å
• b: 20.343 ± 0.007 Å
• c: 22.59 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3194.5 ± 1.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.1 K
• Number of distinct elements: 4
• Space group number: 71
• Hermann-Mauguin space group symbol: I m m m
• Hall space group symbol: -I 2 2
• Residual factor for all reflections: 0.138
• Residual factor for significantly intense reflections: 0.1087
• Weighted residual factors for significantly intense reflections: 0.3982
• Weighted residual factors for all reflections included in the refinement: 0.4373
• Goodness-of-fit parameter for all reflections included in the refinement: 1.881
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No