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Information card for entry 1552096
Preview
Coordinates | 1552096.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C40 H36 O4 P2 Pd |
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Calculated formula | C40 H36 O4 P2 Pd |
SMILES | [Pd]([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(OC(=O)C)OC(=O)C |
Title of publication | The ubiquitous cross-coupling catalyst system ‘Pd(OAc)2’/2PPh3 forms a unique dinuclear PdI complex: an important entry point into catalytically competent cyclic Pd3 clusters |
Authors of publication | Scott, Neil W. J.; Ford, Mark J.; Schotes, Christoph; Parker, Rachel R.; Whitwood, Adrian C.; Fairlamb, Ian J. S. |
Journal of publication | Chemical Science |
Year of publication | 2019 |
a | 11.6975 ± 0.0002 Å |
b | 15.0053 ± 0.0003 Å |
c | 19.3767 ± 0.0003 Å |
α | 90° |
β | 94.765 ± 0.002° |
γ | 90° |
Cell volume | 3389.33 ± 0.1 Å3 |
Cell temperature | 110.05 ± 0.1 K |
Ambient diffraction temperature | 110.05 ± 0.1 K |
Number of distinct elements | 5 |
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 | 0.0354 |
Residual factor for significantly intense reflections | 0.0289 |
Weighted residual factors for significantly intense reflections | 0.0703 |
Weighted residual factors for all reflections included in the refinement | 0.0743 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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