Information card for entry 4080108

Structure parameters

• Formula: C31 H42 F3 O4 P3 Pd S
• Calculated formula: C31 H42 F3 O4 P3 Pd S
• SMILES: c1(ccccc1)P12c3ccccc3[P](C(C)C)(C(C)C)[PdH]([O]=2)[P](C(C)C)(C(C)C)c2ccccc12.C(F)(F)(F)S(=O)(=O)[O-]
• 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: 8.9837 ± 0.0002 Å
• b: 18.4157 ± 0.0005 Å
• c: 21.5909 ± 0.0005 Å
• α: 90°
• β: 107.043 ± 0.002°
• γ: 90°
• Cell volume: 3415.16 ± 0.15 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0695
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.0828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No