Information card for entry 4123462

Structure parameters

• Formula: C33 H37 Br N3 P Pd
• Calculated formula: C33 H37 Br N3 P Pd
• SMILES: Br[Pd]12(c3ccc(cc3)C#N)[P](c3ccccc3)(C(C)(C)C)c3ccccc3[C]31=[C]2(C=CC=C3N(C)C)N(C)C
• 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: 8.5189 ± 0.0005 Å
• b: 18.3518 ± 0.0012 Å
• c: 18.6982 ± 0.0012 Å
• α: 90°
• β: 92.143 ± 0.002°
• γ: 90°
• Cell volume: 2921.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0399
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No