Information card for entry 4074504

Structure parameters

• Formula: C29 H47 Br2 Cl3 P2 Pd2
• Calculated formula: C29 H47 Br2 Cl3 P2 Pd2
• SMILES: [Pd]123(Br)[CH]4=[C]3([P]([Pd]31(Br)[CH]1=[C]3([P]2(C(C)(C)C)C(C)(C)C)C=CC=C1)(C(C)(C)C)C(C)(C)C)C=CC=C4.ClC(Cl)Cl
• Title of publication: Synthesis and Computational Studies of Palladium(I) Dimers Pd2X2(PtBu2Ph)2(X = Br, I): Phenyl versus Halide Bridging Modes
• Authors of publication: Christmann, Ute; Pantazis, Dimitrios A.; Benet-Buchholz, Jordi; McGrady, John E.; Maseras, Feliu; Vilar, Ramón
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 26
• Pages of publication: 5990
• a: 11.368 ± 0.002 Å
• b: 28.186 ± 0.005 Å
• c: 11.873 ± 0.002 Å
• α: 90°
• β: 112.828 ± 0.004°
• γ: 90°
• Cell volume: 3506.3 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.085
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No