Information card for entry 4114750

Structure parameters

• Formula: C31 H40 Cl4 Pd2
• Calculated formula: C31 H40 Cl4 Pd2
• Title of publication: Palladium-Arene Interactions in Catalytic Intermediates: An Experimental and Theoretical Investigation of the Soft Rearrangement between η1 and η2 Coordination Modes
• Authors of publication: Marta Catellani; Carlo Mealli; Elena Motti; Paola Paoli; Enrique Perez-Carreño; Paul S. Pregosin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 4336 - 4346
• a: 11.785 ± 0.005 Å
• b: 21.824 ± 0.005 Å
• c: 12.937 ± 0.005 Å
• α: 90 ± 0.005°
• β: 115.962 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 2991.6 ± 1.9 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.0984
• Residual factor for significantly intense reflections: 0.0746
• Weighted residual factors for significantly intense reflections: 0.1589
• Weighted residual factors for all reflections included in the refinement: 0.1701
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No