Information card for entry 1568028

Structure parameters

• Formula: C60 H52 N4 O4
• Calculated formula: C60 H52 N4 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: 16.7768 ± 0.0015 Å
• b: 17.5515 ± 0.0016 Å
• c: 17.6585 ± 0.0016 Å
• α: 104.872 ± 0.006°
• β: 90.047 ± 0.005°
• γ: 109.465 ± 0.006°
• Cell volume: 4717 ± 0.8 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: 0.2027
• Residual factor for significantly intense reflections: 0.1799
• Weighted residual factors for significantly intense reflections: 0.4843
• Weighted residual factors for all reflections included in the refinement: 0.4979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No