Information card for entry 1568027

Structure parameters

• Formula: C36 H28 N2 O2
• Calculated formula: C36 H28 N2 O2
• 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: 8.2004 ± 0.0005 Å
• b: 31.668 ± 0.002 Å
• c: 10.204 ± 0.0007 Å
• α: 90°
• β: 99.25 ± 0.003°
• γ: 90°
• Cell volume: 2615.4 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1092
• Residual factor for significantly intense reflections: 0.0981
• Weighted residual factors for significantly intense reflections: 0.2526
• Weighted residual factors for all reflections included in the refinement: 0.2588
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No