Information card for entry 1558644

Structure parameters

• Formula: C35 H44 Al F3 N2
• Calculated formula: C35 H44 Al F3 N2
• Title of publication: Palladium-Catalysed C‒F Alumination of Fluorobenzenes: Mechanistic Diversity and Origin of Selectivity
• Authors of publication: Rekhroukh, Feriel; Chen, Wenyi; Brown, Ryan; White, Andrew J. P.; Crimmin, Mark Richard
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 12.2421 ± 0.0003 Å
• b: 22.2792 ± 0.0004 Å
• c: 12.5805 ± 0.0003 Å
• α: 90°
• β: 109.551 ± 0.003°
• γ: 90°
• Cell volume: 3233.43 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0579
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No