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Information card for entry 1552101
Preview
Coordinates | 1552101.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C54 H51 O3 P3 Pd2 |
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Calculated formula | C54 H51 O3 P3 Pd2 |
SMILES | C1(C)=[O][Pd]2([P](c3ccccc3)(c3ccccc3)[Pd]2(O1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.C1CCCO1 |
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 | 11.8269 ± 0.0002 Å |
b | 29.4867 ± 0.0005 Å |
c | 14.1794 ± 0.0002 Å |
α | 90° |
β | 108.729 ± 0.0019° |
γ | 90° |
Cell volume | 4683.03 ± 0.14 Å3 |
Cell temperature | 110 ± 0.1 K |
Ambient diffraction temperature | 110 ± 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 | 0.0353 |
Residual factor for significantly intense reflections | 0.0278 |
Weighted residual factors for significantly intense reflections | 0.0646 |
Weighted residual factors for all reflections included in the refinement | 0.0684 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1552101.html
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