Information card for entry 4070279

Structure parameters

• Common name: [Pd(eta3-2-MeC3H4)(bipy)][BPh4]
• Formula: C38 H35 B N2 Pd
• Calculated formula: C38 H35 B N2 Pd
• SMILES: [Pd]123([n]4c(c5[n]1cccc5)cccc4)[CH2]=[C]2(C3)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Ion Pairing and Allyl Dynamics in a Series of [Pd(η3-allyl)(N,N-chelate)](anion) Salts. On the Influence of the BPh4−Anion
• Authors of publication: Moreno, Aitor; Pregosin, Paul S.; Fuentes, Beatriz; Veiros, Luis F.; Albinati, Alberto; Rizzato, Silvia
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 22
• Pages of publication: 6489
• a: 21.526 ± 0.001 Å
• b: 13.411 ± 0.0006 Å
• c: 22.919 ± 0.0012 Å
• α: 90°
• β: 110.205 ± 0.001°
• γ: 90°
• Cell volume: 6209.2 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0612
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0762
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No