Information card for entry 1547167

Structure parameters

• Formula: C82 H64 N2 O4
• Calculated formula: C82 H64 N2 O4
• SMILES: O=C1N(C(=O)c2ccc3c4cc5ccc6cc7c8ccc9C(=O)N(C(=O)c%10ccc(c%11cc%12cc(c%13ccc1c2c3%13)c4c1c%12c(c6c51)c7%11)c8c9%10)c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.Cc1ccccc1.Cc1ccccc1
• 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: 13.408 ± 0.0003 Å
• b: 14.6595 ± 0.0003 Å
• c: 31.3393 ± 0.0007 Å
• α: 90°
• β: 98.0086 ± 0.0012°
• γ: 90°
• Cell volume: 6099.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0653
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1481
• Weighted residual factors for all reflections included in the refinement: 0.1564
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No