Information card for entry 7132087

Structure parameters

• Formula: C84.13 H82.54 N2 O4.13
• Calculated formula: C84.1343 H82.537 N2 O4.13425
• Title of publication: Donor-acceptor complex formation by social self-sorting of polycyclic aromatic hydrocarbons and perylene bisimides
• Authors of publication: Soldner, Simon; Anhalt, Olga; Sárosi, Menyhárt B.; Stolte, Matthias; Wuerthner, Frank
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 16.7684 ± 0.0006 Å
• b: 28.0025 ± 0.0011 Å
• c: 29.4188 ± 0.001 Å
• α: 79.52 ± 0.002°
• β: 87.831 ± 0.002°
• γ: 73.246 ± 0.002°
• Cell volume: 13005.2 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0891
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.141
• Weighted residual factors for all reflections included in the refinement: 0.1548
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No