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Information card for entry 4072471
Preview
| Coordinates | 4072471.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H22 F6 Fe N P Pd S |
|---|---|
| Calculated formula | C21 H22 F6 Fe N P Pd S |
| SMILES | [Pd]123([S](c4c(/[N]1=C/[c]15[cH]6[Fe]789%10%11%121([cH]1[cH]7[cH]8[cH]9[cH]%101)[cH]6[cH]%11[cH]5%12)cccc4)C)[CH2]=[CH]2C3.[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | Heterodimetallic Palladium(II) Complexes with Bidentate (N,S) or Terdentate (C,N,S)-Ferrocenyl Ligands. The Effect of the Ligand Donor Atoms on the Regioselectivity of the Allylic Alkylation of Cinnamyl Acetate |
| Authors of publication | López, Concepción; Pérez, Sonia; Solans, Xavier; Font-Bardía, Mercè; Roig, Anna; Molins, Elies; van Leeuwen, Piet W. N. M.; van Strijdonck, Gino P. F. |
| Journal of publication | Organometallics |
| Year of publication | 2007 |
| Journal volume | 26 |
| Journal issue | 3 |
| Pages of publication | 571 |
| a | 9.78 ± 0.001 Å |
| b | 10.513 ± 0.001 Å |
| c | 22.371 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2300.1 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0441 |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for all reflections | 0.1334 |
| Weighted residual factors for significantly intense reflections | 0.1059 |
| Goodness-of-fit parameter for all reflections | 1.226 |
| Goodness-of-fit parameter for significantly intense reflections | 0.997 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178613 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/24. |
4072471.cif |
| 132268 | 2015-02-22 | cif/4/07/ (antanas@koala.ibt.lt) Updating bibliography for CIF 4072470, 4072471. |
4072471.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4072471.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4072471.cif |
| 45838 | 2012-03-21 | ../uploads/cif-deposit/cod/cif Adding structures of 4072471 via cif-deposit CGI script. |
4072471.cif |
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Users of the data should acknowledge the original authors of the
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