Information card for entry 4080109

Structure parameters

• Formula: C31 H42 F3 O4 P3 Pd S
• Calculated formula: C31 H42 F3 O4 P3 Pd S
• SMILES: c12ccccc1[P](C(C)C)(C(C)C)[Pd]1(c3ccccc3)[P]2(c2c(cccc2)[P]1(C(C)C)C(C)C)O.C(S(=O)(=O)[O-])(F)(F)F
• Title of publication: Chelating Assistance of P‒C and P‒H Bond Activation at Palladium and Nickel: Straightforward Access to Diverse Pincer Complexes from a Diphosphine‒Phosphine Oxide
• Authors of publication: Derrah, Eric J.; Martin, Carmen; Mallet-Ladeira, Sonia; Miqueu, Karinne; Bouhadir, Ghenwa; Bourissou, Didier
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 4
• Pages of publication: 1121
• a: 8.4351 ± 0.0018 Å
• b: 16.229 ± 0.004 Å
• c: 24.682 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3378.8 ± 1.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 7
• 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: 0.0254
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for significantly intense reflections: 0.0561
• Weighted residual factors for all reflections included in the refinement: 0.0572
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No