Information card for entry 4123463

Structure parameters

• Formula: C35 H33 Br N3 P Pd
• Calculated formula: C35 H33 Br N3 P Pd
• SMILES: Br[Pd]12([P](c3ccccc3)(c3ccccc3)c3ccccc3[C]31=[C]2(C=CC=C3N(C)C)N(C)C)c1ccc(cc1)C#N
• Title of publication: Rational ligand design for the arylation of hindered primary amines guided by reaction progress kinetic analysis.
• Authors of publication: Ruiz-Castillo, Paula; Blackmond, Donna G.; Buchwald, Stephen L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 8
• Pages of publication: 3085 - 3092
• a: 10.1917 ± 0.0007 Å
• b: 11.9481 ± 0.0008 Å
• c: 14.9831 ± 0.001 Å
• α: 97.577 ± 0.001°
• β: 109.417 ± 0.001°
• γ: 113.601 ± 0.001°
• Cell volume: 1500.88 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0192
• Residual factor for significantly intense reflections: 0.018
• Weighted residual factors for significantly intense reflections: 0.0468
• Weighted residual factors for all reflections included in the refinement: 0.0474
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No