Information card for entry 1514593

Structure parameters

• Formula: C50 H72 N O4 P Pd S
• Calculated formula: C50 H72 N O4 P Pd S
• SMILES: [Pd]1(OS(=O)(=O)C)([P](C2CCCCC2)(C2CCCCC2)c2c(cccc2)c2c(C(C)C)cc(C(C)C)cc2C(C)C)[NH2]c2ccccc2c2ccccc12.CCOCC
• 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: 12.3071 ± 0.001 Å
• b: 13.5653 ± 0.0011 Å
• c: 14.7831 ± 0.0012 Å
• α: 102.455 ± 0.001°
• β: 94.481 ± 0.001°
• γ: 98.654 ± 0.001°
• Cell volume: 2366.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.0795
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No