Information card for entry 4068319

Structure parameters

• Formula: C54 H44 B Cl6 F4 N2 P3 Pd S2
• Calculated formula: C52 H42 B F4 N2 P3 Pd S2
• SMILES: [Pd]12(SP(=C3[P]2(C(P(=[S]1)(c1ccccc1)c1ccccc1)=C(C=C3c1ccccc1)c1ccccc1)Cc1ncccc1)(c1ccccc1)c1ccccc1)[n]1ccccc1.[B](F)(F)(F)[F-]
• Title of publication: The Effect of a Fourth Binding Site on the Stabilization of Cationic SPS Pincer Palladium Complexes: Experimental, DFT, and Mass Spectrometric Studies
• Authors of publication: Blug, Matthias; Doux, Marjolaine; Le Goff, Xavier; Maître, Philippe; Ribot, François; Le Floch, Pascal; Mézailles, Nicolas
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 7
• Pages of publication: 2020
• a: 12.787 ± 0.001 Å
• b: 13.547 ± 0.001 Å
• c: 17.359 ± 0.001 Å
• α: 111.82 ± 0.001°
• β: 100.4 ± 0.001°
• γ: 93.63 ± 0.001°
• Cell volume: 2717.6 ± 0.3 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1457
• Weighted residual factors for all reflections included in the refinement: 0.1527
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No