Information card for entry 1553513

Structure parameters

• Formula: C79 H66 Cl2 N2 O4
• Calculated formula: C79 H66 Cl2 N2 O4
• Title of publication: A cross-coupling-annulation cascade from peri-dibromonaphthalimide to pseudo-rylene bisimides
• Authors of publication: Seifert, Sabine; Schmidt, David; Würthner, Frank
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 11
• Pages of publication: 1435
• a: 13.3641 ± 0.0012 Å
• b: 15.796 ± 0.0014 Å
• c: 14.8901 ± 0.0013 Å
• α: 90°
• β: 112.839 ± 0.002°
• γ: 90°
• Cell volume: 2896.9 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0651
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1334
• Weighted residual factors for all reflections included in the refinement: 0.1459
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No