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Information card for entry 4123401
Preview
| Coordinates | 4123401.cif |
|---|---|
| Original paper (by DOI) | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179036 (current) | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/34. |
4123401.cif |
| 138210 | 2015-06-05 | cif/ Updating files of 4123400, 4123401, 4123402, 4123403 Original log message: Adding full bibliography for 4123400--4123403.cif. |
4123401.cif |
| 130625 | 2015-02-04 | cif/ Adding structures of 4123401 via cif-deposit CGI script. |
4123401.cif |
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Users of the data should acknowledge the original authors of the
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