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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 |
|---|---|
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 209854 (current) | 2018-08-17 | cif/4/ Updating bibliography in entries 4068897-4068901, 4082276. Marking entry 4082276 as a duplicate of entry 4068897. |
4068900.cif |
| 178579 | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/89. |
4068900.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4068900.cif |
| 40030 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4068900 via cif-deposit CGI script. |
4068900.cif |
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Users of the data should acknowledge the original authors of the
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