Information card for entry 4119208

Structure parameters

• Formula: C34 H40 N O6 P Pd S
• Calculated formula: C34 H40 N O6 P Pd S
• SMILES: C[Pd]1([n]2c(cccc2C)C)OS(=O)(=O)c2c(cccc2)[P]1(c1ccccc1OC1CCCCC1)c1c(cccc1OC)OC
• Title of publication: Concepts for Stereoselective Acrylate Insertion
• Authors of publication: Boris Neuwald; Lucia Caporaso; Luigi Cavallo; Stefan Mecking
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 1026 - 1036
• a: 14.9093 ± 0.0006 Å
• b: 15.1538 ± 0.0007 Å
• c: 18.8836 ± 0.0008 Å
• α: 83.646 ± 0.003°
• β: 72.284 ± 0.003°
• γ: 80.759 ± 0.003°
• Cell volume: 4002.7 ± 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: 0.0653
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.0823
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No