Information card for entry 1552097

Structure parameters

• Formula: C52 H46 O4 P2 Pd2
• Calculated formula: C52 H46 O4 P2 Pd2
• SMILES: C1(C)=[O][Pd](c2ccccc2)(OC(C)=[O][Pd](c2ccccc2)(O1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 11.0527 ± 0.0002 Å
• b: 23.8864 ± 0.0004 Å
• c: 17.0272 ± 0.0002 Å
• α: 90°
• β: 99.5561 ± 0.0016°
• γ: 90°
• Cell volume: 4432.96 ± 0.12 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: 0.0314
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.0547
• Weighted residual factors for all reflections included in the refinement: 0.0576
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No