Information card for entry 4131225

Structure parameters

• Formula: C42 H41 B F4 N3 O P Pd
• Calculated formula: C42 H41 B F4 N3 O P Pd
• Title of publication: Mechanistic Studies on a Cooperative NHC Organocatalysis/Palladium Catalysis System: Uncovering Significant Lessons for Mixed Chiral Pd(NHC)(PR₃) Catalyst Design.
• Authors of publication: Guo, Chang; Janssen-Müller, Daniel; Fleige, Mirco; Lerchen, Andreas; Daniliuc, Constantin G.; Glorius, Frank
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 12
• Pages of publication: 4443 - 4451
• a: 10.938 ± 0.0003 Å
• b: 13.7755 ± 0.0004 Å
• c: 24.4883 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3689.81 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No