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Information card for entry 4081488
Preview
| Coordinates | 4081488.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C37 H33 Cl2 Fe N O P2 Pd |
|---|---|
| Calculated formula | C37 H33 Cl2 Fe N O P2 Pd |
| SMILES | [Pd]1(Cl)(Cl)[P]([c]23[cH]4[Fe]56789%102([cH]4[cH]5[cH]36)[c]2([cH]%10[cH]9[cH]8[cH]72)C(=O)NCC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Synthesis, Coordination Properties, and Catalytic Use of Phosphinoferrocene Carboxamides Bearing Donor-Functionalized Amide Substituents |
| Authors of publication | Štěpnička, Petr; Schneiderová, Barbora; Schulz, Jiří; Císařová, Ivana |
| Journal of publication | Organometallics |
| Year of publication | 2013 |
| Journal volume | 32 |
| Journal issue | 20 |
| Pages of publication | 5754 |
| a | 9.3728 ± 0.0001 Å |
| b | 9.8452 ± 0.0001 Å |
| c | 18.5988 ± 0.0002 Å |
| α | 78.3571 ± 0.0006° |
| β | 76.9884 ± 0.0006° |
| γ | 87.6089 ± 0.0007° |
| Cell volume | 1637.76 ± 0.03 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0334 |
| Residual factor for significantly intense reflections | 0.0289 |
| Weighted residual factors for significantly intense reflections | 0.0632 |
| Weighted residual factors for all reflections included in the refinement | 0.0654 |
| 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 |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
4081488.cif |
| 178703 | 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 4/08/14. |
4081488.cif |
| 89738 | 2013-11-10 | cif/ Adding structures of 4081484, 4081485, 4081486, 4081487, 4081488, 4081489 via cif-deposit CGI script. |
4081488.cif |
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Users of the data should acknowledge the original authors of the
structural data.