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Information card for entry 4068900
Preview
Coordinates | 4068900.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C40 H46 Cl Fe N2 P Pd |
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Calculated formula | C40 H46 Cl Fe N2 P Pd |
SMILES | [Pd]1([c]23[Fe]456789%10([cH]%11[cH]4[cH]5[cH]6[cH]7%11)[cH]2[cH]8[cH]9[c]3%10c2nc(cc([n]12)C)C)(Cl)[P](c1ccccc1c1ccccc1)(C1CCCCC1)C1CCCCC1 |
Title of publication | Synthesis and Structural Characterization of Monophosphine-Cyclopalladated Ferrocenylpyrimidine Complexes and Reusable Catalytic System for Amination of Hindered Aryl Chlorides in PEG-400 |
Authors of publication | Xu, Chen; Wang, Zhi-Qiang; Fu, Wei-Jun; Lou, Xin-Hua; Li, Ying-Fei; Cen, Fei-Fei; Ma, Hong-Ji; Ji, Bao-Ming |
Journal of publication | Organometallics |
Year of publication | 2009 |
Journal volume | 28 |
Journal issue | 6 |
Pages of publication | 1909 - 1916 |
a | 8.9967 ± 0.0009 Å |
b | 12.3376 ± 0.0012 Å |
c | 18.2406 ± 0.0017 Å |
α | 109.4 ± 0.001° |
β | 90.479 ± 0.001° |
γ | 102.523 ± 0.001° |
Cell volume | 1857.2 ± 0.3 Å3 |
Cell temperature | 291 ± 2 K |
Ambient diffraction temperature | 291 ± 2 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 | 0.0439 |
Residual factor for significantly intense reflections | 0.0339 |
Weighted residual factors for significantly intense reflections | 0.0854 |
Weighted residual factors for all reflections included in the refinement | 0.0923 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4068900.html
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Users of the data should acknowledge the original authors of the
structural data.