Information card for entry 1552099

Structure parameters

• Formula: C82 H73 Br2 O P5 Pd3
• Calculated formula: C82 H73 Br2 O P5 Pd3
• SMILES: c1(ccccc1)[P](c1ccccc1)(c1ccccc1)[Pd]1[P](c2ccccc2)(c2ccccc2)[Pd]([P](c2ccccc2)(c2ccccc2)c2ccccc2)(Br)[Pd]([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P]1(c1ccccc1)c1ccccc1)Br.C1CCCO1
• 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: 16.3726 ± 0.0005 Å
• b: 23.1564 ± 0.0006 Å
• c: 18.9888 ± 0.0004 Å
• α: 90°
• β: 95.645 ± 0.002°
• γ: 90°
• Cell volume: 7164.3 ± 0.3 ų
• Cell temperature: 110.05 ± 0.1 K
• Ambient diffraction temperature: 110.05 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0884
• Residual factor for significantly intense reflections: 0.0704
• Weighted residual factors for significantly intense reflections: 0.163
• Weighted residual factors for all reflections included in the refinement: 0.1714
• Goodness-of-fit parameter for all reflections included in the refinement: 1.202
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No