Information card for entry 4070280

Structure parameters

• Common name: [Pd(eta3-2-MeC3H4)(phen)][BPh4]
• Formula: C40 H35 B N2 Pd
• Calculated formula: C40 H35 B N2 Pd
• SMILES: [Pd]123([n]4cccc5ccc6ccc[n]1c6c45)C[C]2(=[CH2]3)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: 11.3407 ± 0.0012 Å
• b: 12.2866 ± 0.0013 Å
• c: 13.5838 ± 0.0015 Å
• α: 115.187 ± 0.001°
• β: 112.844 ± 0.001°
• γ: 90.092 ± 0.001°
• Cell volume: 1546.5 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1028
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No