Information card for entry 4080106

Structure parameters

• Formula: C34 H43 O4 P3 Pd
• Calculated formula: C34 H43 O4 P3 Pd
• SMILES: c1(ccccc1)P1(=O)c2ccccc2[P](C(C)C)(C(C)C)[Pd]2([CH]3C(=O)OC(=O)[CH]2=3)[P](C(C)C)(C(C)C)c2ccccc12
• 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: 17.1115 ± 0.0012 Å
• b: 10.5183 ± 0.0008 Å
• c: 18.4698 ± 0.0013 Å
• α: 90°
• β: 90.152 ± 0.003°
• γ: 90°
• Cell volume: 3324.3 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• 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: 0.0455
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0654
• Weighted residual factors for all reflections included in the refinement: 0.0707
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No