Information card for entry 1554188

Structure parameters

• Formula: C61 H55 B F24 Fe P2 Pd
• Calculated formula: C61 H55 B F24.006 Fe P2 Pd
• Title of publication: Room-Temperature Benzylic Alkylation of Benzylic Carbonates: Improvement of Palladium Catalyst and Mechanistic Study
• Authors of publication: Kuwano, Ryoichi; Yokogi, Masashi; Sakai, Ken; Masaoka, Shigeyuki; Miura, Takashi; Won, Sungyong
• Journal of publication: Organic Process Research & Development
• Year of publication: 2019
• Journal volume: 23
• Journal issue: 8
• Pages of publication: 1568
• a: 18.908 ± 0.003 Å
• b: 17.101 ± 0.002 Å
• c: 38.301 ± 0.005 Å
• α: 90°
• β: 97.4 ± 0.002°
• γ: 90°
• Cell volume: 12281 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0756
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1327
• Weighted residual factors for all reflections included in the refinement: 0.1412
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No