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Information card for entry 4085824
Preview
| Coordinates | 4085824.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C30 H27 Fe N2 P S |
|---|---|
| Calculated formula | C30 H27 Fe N2 P S |
| SMILES | [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)CNC(=S)Nc1ccccc1)[c]1(P(c2ccccc2)c2ccccc2)[cH]5[cH]6[cH]7[cH]81 |
| Title of publication | Phosphinoferrocene Ureas: Synthesis, Structural Characterization, and Catalytic Use in Palladium-Catalyzed Cyanation of Aryl Bromides |
| Authors of publication | Škoch, Karel; Císařová, Ivana; Štěpnička, Petr |
| Journal of publication | Organometallics |
| Year of publication | 2015 |
| Journal volume | 34 |
| Journal issue | 10 |
| Pages of publication | 1942 |
| a | 21.325 ± 0.004 Å |
| b | 9.6896 ± 0.0018 Å |
| c | 12.556 ± 0.003 Å |
| α | 90° |
| β | 97.847 ± 0.008° |
| γ | 90° |
| Cell volume | 2570.2 ± 0.9 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0805 |
| Residual factor for significantly intense reflections | 0.0532 |
| Weighted residual factors for significantly intense reflections | 0.1151 |
| Weighted residual factors for all reflections included in the refinement | 0.1266 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4085824.cif |
| 140185 | 2015-07-05 | cif/ Updating files of 4085821, 4085822, 4085823, 4085824, 4085825, 4085826, 4085827, 4085828 Original log message: Adding full bibliography for 4085821--4085828.cif. |
4085824.cif |
| 136841 | 2015-05-18 | cif/ Adding structures of 4085821, 4085822, 4085823, 4085824, 4085825, 4085826, 4085827, 4085828 via cif-deposit CGI script. |
4085824.cif |
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Users of the data should acknowledge the original authors of the
structural data.