Information card for entry 1557901

Structure parameters

• Formula: C42 H34 F9 N O
• Calculated formula: C42 H34 F9 N O
• Title of publication: Programmable synthesis of multiply arylated cubanes through C‒H metalation and arylation
• Authors of publication: Okude, Ryo; Mori, Genki; Yagi, Akiko; Itami, Kenichiro
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 29
• Pages of publication: 7672 - 7675
• a: 37.632 ± 0.001 Å
• b: 14.8891 ± 0.0004 Å
• c: 13.0219 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7296.3 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.1062
• Residual factor for significantly intense reflections: 0.0697
• Weighted residual factors for significantly intense reflections: 0.1559
• Weighted residual factors for all reflections included in the refinement: 0.1699
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No