Information card for entry 4026623

Structure parameters

• Formula: C39 H70 Br Cl2 N2 P2 Pd2
• Calculated formula: C39 H70 Br Cl2 N2 P2 Pd2
• Title of publication: Air-Stable Pd(R-allyl)LCl (L= Q-Phos, P(t-Bu)3, etc.) Systems for C-C/N Couplings: Insight into the Structure-Activity Relationship and Catalyst Activation Pathway
• Authors of publication: Carin C. C. Johansson Seechurn; Sébastien L. Parisel; Thomas J. Colacot
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 7918 - 7932
• a: 11.0675 ± 0.0002 Å
• b: 21.9913 ± 0.0005 Å
• c: 18.8256 ± 0.0004 Å
• α: 90°
• β: 106.785 ± 0.001°
• γ: 90°
• Cell volume: 4386.73 ± 0.16 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0769
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1363
• Weighted residual factors for all reflections included in the refinement: 0.1419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No