Information card for entry 1568030

Structure parameters

• Formula: C61 H53 N3 O4
• Calculated formula: C61 H53 N3 O4
• 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: 16.958 ± 0.0011 Å
• b: 17.1701 ± 0.0011 Å
• c: 17.8837 ± 0.0011 Å
• α: 104.311 ± 0.002°
• β: 109.776 ± 0.002°
• γ: 90.172 ± 0.002°
• Cell volume: 4726.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0752
• Residual factor for significantly intense reflections: 0.0725
• Weighted residual factors for significantly intense reflections: 0.1982
• Weighted residual factors for all reflections included in the refinement: 0.1998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No