Information card for entry 7153932

Structure parameters

• Formula: C138 H112 Cl4 N4 Pd2
• Calculated formula: C138 H112 Cl4 N4 Pd2
• SMILES: C1(N(C=CN1c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1)c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1)=[Pd]1(Cl)[Cl][Pd](=C2N(C=CN2c2c(cc(cc2C(c2ccccc2)c2ccccc2)C)C(c2ccccc2)c2ccccc2)c2c(cc(cc2C(c2ccccc2)c2ccccc2)C)C(c2ccccc2)c2ccccc2)([Cl]1)Cl
• Title of publication: [Pd(μ-Cl)Cl(IPr*)]2: a highly hindered pre-catalyst for the synthesis of tetra-ortho-substituted biaryls via Grignard reagent cross-coupling.
• Authors of publication: Lesieur, Mathieu; Slawin, Alexandra M. Z.; Cazin, Catherine S. J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 30
• Pages of publication: 5586 - 5589
• a: 42.672 ± 0.017 Å
• b: 14.426 ± 0.006 Å
• c: 25.267 ± 0.01 Å
• α: 90°
• β: 110.3 ± 0.005°
• γ: 90°
• Cell volume: 14588 ± 10 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.2385
• Weighted residual factors for all reflections included in the refinement: 0.5675
• Goodness-of-fit parameter for all reflections included in the refinement: 2.162
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No