Information card for entry 4123403

Structure parameters

• Formula: C46 H37 Cl2 I O3 P2 Pd
• Calculated formula: C46 H37 Cl2 I O3 P2 Pd
• SMILES: I[Pd]12([P](c3ccccc3)(c3ccccc3)c3cccc4C(C)(C)c5c([O]2c34)c([P]1(c1ccccc1)c1ccccc1)ccc5)c1c(OC)c(Cl)cc(Cl)c1O
• 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: 81.353 ± 0.008 Å
• b: 11.6324 ± 0.001 Å
• c: 17.8269 ± 0.0018 Å
• α: 90°
• β: 100.173 ± 0.008°
• γ: 90°
• Cell volume: 16605 ± 3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0426
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections included in the refinement: 0.0806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.56086 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No