Information card for entry 4003623

Structure parameters

• Formula: C111 H116 Cl6 N2 O6
• Calculated formula: C111 H116 Cl6 N2 O6
• Title of publication: 1-Mono- and 1,7-Disubstituted Perylene Bisimide Dyes with Voluminous Groups at Bay Positions: In Search for Highly Effective Solid-State Fluorescence Materials
• Authors of publication: Stolte, Matthias; Schembri, Tim; Süß, Jasmin; Schmidt, David; Krause, Ana-Maria; Vysotsky, Myroslav O.; Würthner, Frank
• Journal of publication: Chemistry of Materials
• Year of publication: 2020
• a: 13.9195 ± 0.0004 Å
• b: 22.9952 ± 0.0007 Å
• c: 15.6794 ± 0.0005 Å
• α: 90°
• β: 111.624 ± 0.002°
• γ: 90°
• Cell volume: 4665.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.115
• Residual factor for significantly intense reflections: 0.0831
• Weighted residual factors for significantly intense reflections: 0.2222
• Weighted residual factors for all reflections included in the refinement: 0.2442
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No