Information card for entry 4119207

Structure parameters

• Formula: C34 H34 N O7 P Pd S
• Calculated formula: C34 H34 N O7 P Pd S
• SMILES: C[Pd]1([n]2ccccc2)OS(=O)(=O)c2c(cccc2)[P]1(c1ccccc1c1c(cccc1OC)OC)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: 9.7288 ± 0.0006 Å
• b: 37.6675 ± 0.0015 Å
• c: 9.6351 ± 0.0005 Å
• α: 90°
• β: 116.53 ± 0.004°
• γ: 90°
• Cell volume: 3159.1 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0667
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No