Information card for entry 1514591

Structure parameters

• Formula: C45 H59 Cl N P Pd
• Calculated formula: C45 H59 Cl N P Pd
• SMILES: Cl[Pd]1([P](C2CCCCC2)(C2CCCCC2)c2c(cccc2)c2c(C(C)C)cc(C(C)C)cc2C(C)C)[NH2]c2ccccc2c2ccccc12
• 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: 10.1656 ± 0.0013 Å
• b: 13.4105 ± 0.0018 Å
• c: 15.503 ± 0.002 Å
• α: 97.346 ± 0.003°
• β: 101.171 ± 0.003°
• γ: 101.772 ± 0.003°
• Cell volume: 1998.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0217
• Residual factor for significantly intense reflections: 0.0201
• Weighted residual factors for significantly intense reflections: 0.0533
• Weighted residual factors for all reflections included in the refinement: 0.0544
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No