Information card for entry 4075689

Structure parameters

• Formula: C44 H39 Cl2 I O P2 Pd
• Calculated formula: C44 H39 Cl2 I O P2 Pd
• SMILES: [Pd](I)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1CO)[P](c1ccccc1)(c1ccccc1)c1ccccc1.ClCCl
• Title of publication: Investigations of Benzyl and Aryl Palladium Complexes with Pendant Hydroxy Substituents and Their Transformation into Benzolactones on Carbonylation
• Authors of publication: Lindsell, W. Edward; Palmer, Daniel D.; Preston, Peter N.; Rosair, Georgina M.; Jones, Ray V. H.; Whitton, Alan J.
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 6
• Pages of publication: 1119
• a: 11.878 ± 0.005 Å
• b: 14.902 ± 0.004 Å
• c: 22.507 ± 0.007 Å
• α: 90°
• β: 95.42 ± 0.04°
• γ: 90°
• Cell volume: 3966 ± 2 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 7
• 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: 0.1329
• Residual factor for significantly intense reflections: 0.0748
• Weighted residual factors for significantly intense reflections: 0.1731
• Weighted residual factors for all reflections included in the refinement: 0.2064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No