Information card for entry 4003627

Structure parameters

• Formula: C70 H58 Cl2 N2 O5
• Calculated formula: C70 H58 Cl2 N2 O5
• 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: 12.0932 ± 0.0007 Å
• b: 14.5751 ± 0.0009 Å
• c: 17.0408 ± 0.001 Å
• α: 72.281 ± 0.003°
• β: 70.244 ± 0.003°
• γ: 87.08 ± 0.003°
• Cell volume: 2688.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.1259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No