Information card for entry 1517434

Structure parameters

• Formula: C35 H45 Br N3 P Pd
• Calculated formula: C35 H45 Br N3 P Pd
• SMILES: [Pd]1(Br)([P](C2CCCCC2)(C2CCCCC2)c2ccccc2[C]21=C(C=CC=C2N(C)C)N(C)C)c1ccc(cc1)C#N
• Title of publication: Highly Selective Palladium-Catalyzed Cross-Coupling of Secondary Alkylzinc Reagents with Heteroaryl Halides.
• Authors of publication: Yang, Yang; Niedermann, Katrin; Han, Chong; Buchwald, Stephen L.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 17
• Pages of publication: 4638
• a: 10.6706 ± 0.0015 Å
• b: 10.6783 ± 0.0016 Å
• c: 14.703 ± 0.002 Å
• α: 102.874 ± 0.003°
• β: 99.107 ± 0.003°
• γ: 91.369 ± 0.003°
• Cell volume: 1609.6 ± 0.4 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: 0.0694
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No