Information card for entry 4027849

Structure parameters

• Formula: C32 H56 N2 P2 Pd
• Calculated formula: C32 H56 N2 P2 Pd
• SMILES: [Pd]([P](c1ccc(N(C)C)cc1)(C(C)(C)C)C(C)(C)C)[P](c1ccc(N(C)C)cc1)(C(C)(C)C)C(C)(C)C
• Title of publication: Heck Alkynylation (Copper-Free Sonogashira Coupling) of Aryl and Heteroaryl Chlorides, Using Pd Complexes of t-Bu2(p-NMe2C6H4)P: Understanding the Structure-Activity Relationships and Copper Effects
• Authors of publication: Xiaotao Pu; Hongbo Li; Thomas J. Colacot
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 568 - 581
• a: 8.375 ± 0.004 Å
• b: 12.038 ± 0.006 Å
• c: 18.163 ± 0.009 Å
• α: 101.924 ± 0.01°
• β: 99.082 ± 0.009°
• γ: 106.005 ± 0.009°
• Cell volume: 1676.7 ± 1.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1055
• Residual factor for significantly intense reflections: 0.0728
• Weighted residual factors for significantly intense reflections: 0.1787
• Weighted residual factors for all reflections included in the refinement: 0.2024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No