Information card for entry 4086106

Structure parameters

• Formula: C54 H55 Cl4 F6 N4 O2 P3 Pd
• Calculated formula: C54 H55 Cl4 F6 N4 O2 P3 Pd
• SMILES: [Pd]123([P]4(N(c5ccc6ccccc6c5c5c(N4C)ccc4ccccc54)C)O[C@H]([C@@H](O[P]41N(c1ccc5ccccc5c1c1c5ccccc5ccc1N4C)C)C)C)[CH2]=[C]2(C3)C.[P](F)(F)(F)(F)(F)[F-].ClCCl.ClCCl
• Title of publication: Metal Complexes Containing Enantiopure Bis(diamidophosphite) Ligands in Asymmetric Allylic Substitution and Hydroformylation Reactions
• Authors of publication: Bravo, Maritza J.; Ceder, Rosa M.; Grabulosa, Arnald; Muller, Guillermo; Rocamora, Mercè; Bayón, J. Carles; Peral, Daniel
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 15
• Pages of publication: 3799
• a: 10.9175 ± 0.0003 Å
• b: 16.5361 ± 0.0005 Å
• c: 29.2612 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5282.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0481
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No