Information card for entry 4065595

Structure parameters

• Formula: C36 H26 Cl6 F6 P2 Pd
• Calculated formula: C36 H26 Cl6 F6 P2 Pd
• SMILES: [Pd]1([P](c2ccc3ccccc3c2c2c3ccccc3ccc2[P]1(c1ccccc1)c1ccccc1)(C(F)(F)F)C(F)(F)F)(Cl)Cl.C(Cl)Cl.C(Cl)Cl
• Title of publication: Electrophilic Trifluoromethylation of Primary Phosphines: Synthesis of aP-Bis(trifluoromethyl) Derivative of BINAP
• Authors of publication: Armanino, Nicolas; Koller, Raffael; Togni, Antonio
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 7
• Pages of publication: 1771
• a: 11.4764 ± 0.0009 Å
• b: 13.7904 ± 0.0011 Å
• c: 23.9828 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3795.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0359
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No