Information card for entry 1552100

Structure parameters

• Formula: C83 H70 Cl17 P5 Pd3
• Calculated formula: C83 H70 Cl17 P5 Pd3
• SMILES: c1(ccccc1)[P](c1ccccc1)(c1ccccc1)[Pd]1[P](c2ccccc2)(c2ccccc2)[Pd]([P](c2ccccc2)(c2ccccc2)c2ccccc2)[P](c2ccccc2)(c2ccccc2)[Pd]([P](c2ccccc2)(c2ccccc2)c2ccccc2)[Cl]1.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.[Cl-]
• Title of publication: The ubiquitous cross-coupling catalyst system ‘Pd(OAc)2’/2PPh3 forms a unique dinuclear PdI complex: an important entry point into catalytically competent cyclic Pd3 clusters
• Authors of publication: Scott, Neil W. J.; Ford, Mark J.; Schotes, Christoph; Parker, Rachel R.; Whitwood, Adrian C.; Fairlamb, Ian J. S.
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 17.6962 ± 0.0002 Å
• b: 18.85329 ± 0.00016 Å
• c: 29.4453 ± 0.0003 Å
• α: 90°
• β: 106.759 ± 0.0012°
• γ: 90°
• Cell volume: 9406.6 ± 0.17 ų
• Cell temperature: 110 ± 0.1 K
• Ambient diffraction temperature: 110 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No