Information card for entry 4085321

Structure parameters

• Formula: C58 H79 Cl N4 O Pd2
• Calculated formula: C58 H79 Cl N4 O Pd2
• SMILES: [Pd]123([Pd]4(=C5N(c6c(C(C)C)cccc6C(C)C)C=CN5c5c(C(C)C)cccc5C(C)C)([Cl]1)[C]2(=[CH2]3)(C4)OC)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: Effect of 2-Substituents on Allyl-Supported Precatalysts for the Suzuki‒Miyaura Reaction: Relating Catalytic Efficiency to the Stability of Palladium(I) Bridging Allyl Dimers
• Authors of publication: Hruszkewycz, Damian P.; Guard, Louise M.; Balcells, David; Feldman, Nicola; Hazari, Nilay; Tilset, Mats
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 1
• Pages of publication: 381
• a: 11.6276 ± 0.0004 Å
• b: 12.2928 ± 0.0005 Å
• c: 19.4757 ± 0.0013 Å
• α: 90°
• β: 100.534 ± 0.007°
• γ: 90°
• Cell volume: 2736.9 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No