Information card for entry 1571960

Structure parameters

• Chemical name: 1AFC-An
• Formula: C133 H115 N6 O12
• Calculated formula: C133 H115 N6 O12
• Title of publication: Structure-enabled long-lived charge separation in single crystals of an asymmetric donor-acceptor perylenediimide cyclophane.
• Authors of publication: Williams, Malik L.; Coleman, Adam F.; Peinkofer, Kathryn R.; Young, Ryan M.; Wasielewski, Michael R.
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 29
• Pages of publication: 11472 - 11479
• a: 22.4426 ± 0.0012 Å
• b: 20.9039 ± 0.001 Å
• c: 30.0536 ± 0.001 Å
• α: 90°
• β: 96.666 ± 0.004°
• γ: 90°
• Cell volume: 14004 ± 1.1 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1341
• Residual factor for significantly intense reflections: 0.1055
• Weighted residual factors for significantly intense reflections: 0.3262
• Weighted residual factors for all reflections included in the refinement: 0.3502
• Goodness-of-fit parameter for all reflections included in the refinement: 1.302
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No