Information card for entry 4066160

Structure parameters

• Formula: C30 H52 O2 P2 Pd
• Calculated formula: C30 H52 O2 P2 Pd
• SMILES: [Pd]12([P](C(C)(C)C)(C(C)(C)C)Cc3c2c(ccc3)C[P]1(C(C)(C)C)C(C)(C)C)OC(=O)C(C=C)(C)C
• Title of publication: Mechanisms of the CO2Insertion into (PCP) Palladium Allyl and Methyl σ-Bonds. A Kinetic and Computational Study
• Authors of publication: Johnson, Magnus T.; Johansson, Roger; Kondrashov, Mikhail V.; Steyl, Gideon; Ahlquist, Mårten S. G.; Roodt, Andreas; Wendt, Ola F.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 16
• Pages of publication: 3521
• a: 11.513 ± 0.005 Å
• b: 17.992 ± 0.005 Å
• c: 15.981 ± 0.005 Å
• α: 90°
• β: 105.175 ± 0.005°
• γ: 90°
• Cell volume: 3194.9 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0704
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No