Information card for entry 1547166

Structure parameters

• Formula: C46 H31 Cl4 N O2
• Calculated formula: C46 H31 Cl4 N O2
• SMILES: ClC(Cl)C(Cl)Cl.O=C1N(C(=O)c2ccc3c4cc5ccc6ccc7ccc8cc(c9ccc1c2c39)c4c1c8c7c6c51)c1c(cccc1C(C)C)C(C)C
• Title of publication: Electron-Poor Bowl-Shaped Polycyclic Aromatic Dicarboximides: Synthesis, Crystal Structures, and Optical and Redox Properties.
• Authors of publication: Shoyama, Kazutaka; Schmidt, David; Mahl, Magnus; Würthner, Frank
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 19
• Pages of publication: 5328 - 5331
• a: 24.3391 ± 0.0006 Å
• b: 8.299 ± 0.0002 Å
• c: 35.4906 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7168.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.073
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1198
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No