Information card for entry 4123401

Structure parameters

• Formula: C55 H52 I N O P2 Pd
• Calculated formula: C55 H52 I N O P2 Pd
• SMILES: [Pd]1(I)([P](c2ccccc2)(c2ccccc2)c2c3Oc4c([P]1(c1ccccc1)c1ccccc1)cccc4C(c3ccc2)(C)C)c1ccccc1c1cnccc1.CCCCC
• Title of publication: Efficient (11)C-Carbonylation of Isolated Aryl Palladium Complexes for PET: Application to Challenging Radiopharmaceutical Synthesis.
• Authors of publication: Andersen, Thomas L.; Friis, Stig D.; Audrain, Hélène; Nordeman, Patrik; Antoni, Gunnar; Skrydstrup, Troels
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 4
• Pages of publication: 1548 - 1555
• a: 12.0643 ± 0.0004 Å
• b: 14.4213 ± 0.0005 Å
• c: 16.233 ± 0.0005 Å
• α: 63.724 ± 0.003°
• β: 70.613 ± 0.003°
• γ: 66.142 ± 0.003°
• Cell volume: 2275.44 ± 0.15 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.1085
• Residual factor for significantly intense reflections: 0.0867
• Weighted residual factors for significantly intense reflections: 0.2516
• Weighted residual factors for all reflections included in the refinement: 0.2753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No