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Information card for entry 4084522
Preview
| Coordinates | 4084522.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C38 H33 Cl Fe N P Pd |
|---|---|
| Calculated formula | C38 H33 Cl Fe N P Pd |
| SMILES | c1(ccccc1)[P](c1ccccc1)(c1ccccc1)[Pd]1([c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[c]3([cH]9[cH]8[cH]7[cH]23)C[N]1=C/C=C/c1ccccc1)Cl |
| Title of publication | Palladacycle from Cyclometalation of the Unsubstituted Cyclopentadienyl Ring in Ferrocene: Synthesis, Characterization, Theoretical Studies, and Application to Suzuki‒Miyaura Reaction |
| Authors of publication | Qian, Hengyu; Yin, Zhigang; Zhang, Tongyan; Yan, Shihai; Wang, Quanling; Zhang, Chunxia |
| Journal of publication | Organometallics |
| Year of publication | 2014 |
| Journal volume | 33 |
| Journal issue | 21 |
| Pages of publication | 6241 |
| a | 11.4321 ± 0.0017 Å |
| b | 13.9477 ± 0.0012 Å |
| c | 21.4655 ± 0.0014 Å |
| α | 92.046 ± 0.002° |
| β | 90.007 ± 0.003° |
| γ | 110.708 ± 0.002° |
| Cell volume | 3199.2 ± 0.6 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 | 0.073 |
| Residual factor for significantly intense reflections | 0.0581 |
| Weighted residual factors for significantly intense reflections | 0.14 |
| Weighted residual factors for all reflections included in the refinement | 0.1436 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.995 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178734 (current) | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/45. |
4084522.cif |
| 127199 | 2014-11-12 | cif/ Updating files of 4084522, 4084523 Original log message: Adding full bibliography for 4084522--4084523.cif. |
4084522.cif |
| 125474 | 2014-10-16 | cif/ Adding structures of 4084522, 4084523 via cif-deposit CGI script. |
4084522.cif |
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