Information card for entry 1514595

Structure parameters

• Formula: C48 H66 N O5 P Pd S
• Calculated formula: C48 H66 N O5 P Pd S
• SMILES: [Pd]123([P](C4CCCCC4)(C4CCCCC4)c4c(OC)ccc(OC)c4[C]41=[C]2(C(C)C)C=C(C(C)C)C=C4C(C)C)c1ccccc1c1c([NH2]3)cccc1.S(=O)(=O)([O-])C
• 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: 15.5569 ± 0.0006 Å
• b: 17.0797 ± 0.0007 Å
• c: 16.7243 ± 0.0006 Å
• α: 90°
• β: 94.222 ± 0.001°
• γ: 90°
• Cell volume: 4431.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0323
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0595
• Weighted residual factors for all reflections included in the refinement: 0.0637
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No