Information card for entry 4026620

Structure parameters

• Formula: C58 H58 Cl3 Fe P Pd
• Calculated formula: C58 H58 Cl3 Fe P Pd
• SMILES: [Pd]12(Cl)([P](C(C)(C)C)(C(C)(C)C)[c]34[Fe]56789%10%11([c]%12([c]%10([c]%11([c]5([c]6%12c5ccccc5)c5ccccc5)c5ccccc5)c5ccccc5)c5ccccc5)[cH]([cH]37)[cH]9[cH]48)C([CH]1=[CH2]2)c1ccccc1.C(Cl)Cl
• 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: 19.8783 ± 0.0003 Å
• b: 13.281 ± 0.0002 Å
• c: 20.8125 ± 0.0003 Å
• α: 90°
• β: 117.685 ± 0.001°
• γ: 90°
• Cell volume: 4865.53 ± 0.13 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.1187
• Residual factor for significantly intense reflections: 0.0743
• Weighted residual factors for significantly intense reflections: 0.1859
• Weighted residual factors for all reflections included in the refinement: 0.2139
• 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