Information card for entry 4125878

Structure parameters

• Formula: C24 H54 Br8 P2 Pd2
• Calculated formula: C24 H54 Br8 P2 Pd2
• SMILES: [Pd]1(Br)(Br)[Br][Pd]([Br]1)(Br)Br.Br[P+](C(C)(C)C)(C(C)(C)C)C(C)(C)C.Br[P+](C(C)(C)C)(C(C)(C)C)C(C)(C)C
• Title of publication: Understanding the Unusual Reduction Mechanism of Pd(II) to Pd(I): Uncovery of Hidden Species and Implications in Catalytic Cross-Coupling Reactions.
• Authors of publication: Johansson Seechurn, Carin C. C.; Sperger, Theresa; Scrase, Thomas G.; Schoenebeck, Franziska; Colacot, Thomas J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 17.8809 ± 0.0002 Å
• b: 15.7708 ± 0.0002 Å
• c: 28.0382 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7906.66 ± 0.17 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0692
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No