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Information card for entry 4108694
Preview
Coordinates | 4108694.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C44 H31 F3 O3 P2 Pd S Si |
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Calculated formula | C44 H31 F3 O3 P2 Pd S Si |
SMILES | [Pd]12([P](c3c([Si]2(c2ccccc2[P]1(c1ccccc1)c1ccccc1)C)cccc3)(c1ccccc1)c1ccccc1)OS(=O)(=O)C(F)(F)F.c1ccccc1 |
Title of publication | Hydrocarboxylation of Allenes with CO2 Catalyzed by Silyl Pincer-Type Palladium Complex |
Authors of publication | Jun Takaya; Nobuharu Iwasawa |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2008 |
Journal volume | 130 |
Pages of publication | 15254 - 15255 |
a | 12.8437 ± 0.0003 Å |
b | 19.8696 ± 0.0005 Å |
c | 16.4609 ± 0.0004 Å |
α | 90° |
β | 109.82 ± 0.001° |
γ | 90° |
Cell volume | 3951.96 ± 0.17 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 8 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0452 |
Residual factor for significantly intense reflections | 0.0375 |
Weighted residual factors for significantly intense reflections | 0.1496 |
Weighted residual factors for all reflections included in the refinement | 0.1602 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.388 |
Diffraction radiation wavelength | 0.71075 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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