Information card for entry 1568025

Structure parameters

• Formula: C59 H51 N5 O4
• Calculated formula: C59 H51 N5 O4
• SMILES: O=C1N(C(=O)c2c3c1ccc1N4c5c(ncnc5c5c6c7c(cc5)C(=O)N(C(=O)c7ccc46)c4c(cccc4C(C)C)C(C)C)c(c31)cc2)c1c(cccc1C(C)C)C(C)C.Cc1ccccc1
• Title of publication: Nitrogen-doped polycyclic aromatic hydrocarbons by a one-pot Suzuki coupling/intramolecular S_NAr reaction.
• Authors of publication: Tian, Xiaoqi; Shoyama, Kazutaka; Würthner, Frank
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 2
• Pages of publication: 284 - 290
• a: 21.815 ± 0.002 Å
• b: 24.526 ± 0.003 Å
• c: 8.429 ± 0.002 Å
• α: 90°
• β: 95.275 ± 0.003°
• γ: 90°
• Cell volume: 4490.7 ± 1.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0647
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1517
• Weighted residual factors for all reflections included in the refinement: 0.1642
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.61992 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No