Information card for entry 4086190

Structure parameters

• Common name: Bistriphenylphosphine Benzyl Palladium(II) BArF
• Formula: C75 H49 B F24 P2 Pd
• Calculated formula: C75 H49 B F24 P2 Pd
• SMILES: [Pd]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)([P](c3ccccc3)(c3ccccc3)c3ccccc3)[C]3(C=CC=C[CH]1=3)C2.[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Title of publication: Palladium and Platinum Acyl Complexes and Their Lewis Acid Adducts. Experimental and Computational Study of Thermodynamics and Bonding
• Authors of publication: Chen, Danmin; Gau, Michael R.; Dobereiner, Graham E.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 16
• Pages of publication: 4069
• a: 12.9724 ± 0.0011 Å
• b: 15.0893 ± 0.0014 Å
• c: 18.091 ± 0.0017 Å
• α: 71.819 ± 0.002°
• β: 84.345 ± 0.002°
• γ: 86.986 ± 0.002°
• Cell volume: 3347.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0759
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.1288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No