Information card for entry 4513930

Structure parameters

• Common name: MGL-8-090
• Formula: C39 H70 O2 P2 Pd2
• Calculated formula: C39 H70 O2 P2 Pd2
• Title of publication: A Trialkylphosphine-Derived Palladacycle as a Catalyst in the Selective Cross-Dimerization of Terminal Arylacetylenes with Terminal Propargyl Alcohols and Amides
• Authors of publication: Lauer, Matthew G.; Headford, Benjamin R.; Gobble, Olivia M.; Weyhaupt, Michelle B.; Gerlach, Deidra L.; Zeller, Matthias; Shaughnessy, Kevin H.
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 9
• Pages of publication: 5834
• a: 9.7885 ± 0.0003 Å
• b: 32.8507 ± 0.0011 Å
• c: 26.2822 ± 0.0009 Å
• α: 90°
• β: 93.385 ± 0.002°
• γ: 90°
• Cell volume: 8436.5 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0306
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0541
• Weighted residual factors for all reflections included in the refinement: 0.0563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No