Information card for entry 4026618

Structure parameters

• Formula: C51.5 H53.25 Cl Fe O0.125 P Pd
• Calculated formula: C51.5 H53.25 Cl Fe O0.125 P Pd
• SMILES: [Pd]12(Cl)([P]([c]34[Fe]56789%10%11([c]%12([c]8([c]7([c]6([c]5%12c5ccccc5)c5ccccc5)c5ccccc5)c5ccccc5)c5ccccc5)[cH]3[cH]9[cH]%10[cH]4%11)(C(C)(C)C)C(C)(C)C)[CH2]=[CH]1C2.CCOCC
• 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: 35.0455 ± 0.0006 Å
• b: 12.5496 ± 0.0002 Å
• c: 19.7679 ± 0.0003 Å
• α: 90°
• β: 100.514 ± 0.001°
• γ: 90°
• Cell volume: 8548.1 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1305
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.1491
• Weighted residual factors for all reflections included in the refinement: 0.1712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No