Information card for entry 1514594

Structure parameters

• Formula: C44 H62 Cl4 N O3 P Pd S
• Calculated formula: C44 H62 Cl4 N O3 P Pd S
• SMILES: [Pd]12([P](C(C)(C)C)(C(C)(C)C)c3ccccc3[C]31=C(C=C(C=C3C(C)C)C(C)C)C(C)C)[NH2]c1c(c3c2cccc3)cccc1.S(=O)(=O)([O-])C.C(Cl)Cl.C(Cl)Cl
• Title of publication: Design and Preparation of New Palladium Precatalysts for C-C and C-N Cross-Coupling Reactions.
• Authors of publication: Bruno, Nicholas C.; Tudge, Matthew T.; Buchwald, Stephen L.
• Journal of publication: Chemical science (Royal Society of Chemistry : 2010)
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 3
• Pages of publication: 916 - 920
• a: 10.8288 ± 0.0009 Å
• b: 13.3096 ± 0.0011 Å
• c: 17.347 ± 0.0015 Å
• α: 110.42 ± 0.002°
• β: 93.341 ± 0.002°
• γ: 103.421 ± 0.002°
• Cell volume: 2252.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0253
• Residual factor for significantly intense reflections: 0.0236
• Weighted residual factors for significantly intense reflections: 0.0603
• Weighted residual factors for all reflections included in the refinement: 0.0612
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No