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Information card for entry 4084523
Preview
| Coordinates | 4084523.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C40 H39 Cl Fe N O P Pd |
|---|---|
| Calculated formula | C40 H39 Cl Fe N O P Pd |
| SMILES | [Pd]1([c]23[Fe]456789%10([cH]2[cH]4[cH]5[cH]36)[c]2([cH]7[cH]9[cH]8[cH]%102)C[N]1=C/C(=C/c1ccccc1)C)([P](c1ccccc1)(c1ccccc1)c1ccccc1)Cl.OC |
| 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 | 8.18 ± 0.0019 Å |
| b | 10.918 ± 0.0016 Å |
| c | 19.969 ± 0.004 Å |
| α | 93.738 ± 0.013° |
| β | 98.035 ± 0.017° |
| γ | 95.052 ± 0.016° |
| Cell volume | 1753.6 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1076 |
| Residual factor for significantly intense reflections | 0.0664 |
| Weighted residual factors for significantly intense reflections | 0.1454 |
| Weighted residual factors for all reflections included in the refinement | 0.1753 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| 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. |
4084523.cif |
| 127199 | 2014-11-12 | cif/ Updating files of 4084522, 4084523 Original log message: Adding full bibliography for 4084522--4084523.cif. |
4084523.cif |
| 125474 | 2014-10-16 | cif/ Adding structures of 4084522, 4084523 via cif-deposit CGI script. |
4084523.cif |
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