Information card for entry 4101466

Structure parameters

• Formula: C44 H58 Cl8 P2 Pd2
• Calculated formula: C44 H58 Cl8 P2 Pd2
• SMILES: c12c(cccc1c1ccccc1C)[Pd]1([P]2(C(C)(C)C)C(C)(C)C)[Cl][Pd]2(c3c(c(ccc3)c3ccccc3C)[P]2(C(C)(C)C)C(C)(C)C)[Cl]1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Experimental and theoretical investigations of new dinuclear palladium complexes as precatalysts for the amination of aryl chlorides.
• Authors of publication: Christmann, Ute; Pantazis, Dimitrios A; Benet-Buchholz, Jordi; McGrady, John E; Maseras, Feliu; Vilar, Ramón
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Journal issue: 19
• Pages of publication: 6376 - 6390
• a: 9.3825 ± 0.0004 Å
• b: 11.4433 ± 0.0004 Å
• c: 11.5409 ± 0.0005 Å
• α: 98.579 ± 0.001°
• β: 96.178 ± 0.001°
• γ: 94.445 ± 0.001°
• Cell volume: 1212.6 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0342
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0719
• Weighted residual factors for all reflections included in the refinement: 0.0739
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No