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Information card for entry 4068897
Preview
| Coordinates | 4068897.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H16 Fe N2 |
|---|---|
| Calculated formula | C16 H16 Fe N2 |
| SMILES | [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[c]81c1nc(cc(n1)C)C |
| 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 | 9.6778 ± 0.0009 Å |
| b | 11.3598 ± 0.0011 Å |
| c | 14.4161 ± 0.0014 Å |
| α | 70.261 ± 0.001° |
| β | 71.409 ± 0.001° |
| γ | 74.418 ± 0.001° |
| Cell volume | 1390.7 ± 0.2 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0349 |
| Residual factor for significantly intense reflections | 0.0302 |
| Weighted residual factors for significantly intense reflections | 0.0816 |
| Weighted residual factors for all reflections included in the refinement | 0.0851 |
| 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. |
4068897.cif |
| 178578 | 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 4/06/88. |
4068897.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4068897.cif |
| 91856 | 2013-12-15 | smi/4 Adding SMILES for a large bunch of metalocene compounds. |
4068897.cif |
| 40027 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4068897 via cif-deposit CGI script. |
4068897.cif |
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Users of the data should acknowledge the original authors of the
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