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Information card for entry 4113242
Preview
| Coordinates | 4113242.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C47 H50 B F3 O5 P2 Pd S |
|---|---|
| Calculated formula | C47 H50 B F3 O5 P2 Pd S |
| SMILES | [Pd]1([P](C[B](C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(OS(=O)(=O)C(F)(F)F)[O]1CCCC1.O1CCCC1 |
| Title of publication | Synthetic, Structural, and Mechanistic Aspects of an Amine Activation Process Mediated at a Zwitterionic Pd(II) Center |
| Authors of publication | Connie C. Lu; Jonas C. Peters |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2004 |
| Journal volume | 126 |
| Pages of publication | 15818 - 15832 |
| a | 13.2666 ± 0.0007 Å |
| b | 17.4832 ± 0.001 Å |
| c | 19.2115 ± 0.001 Å |
| α | 90° |
| β | 95.855 ± 0.001° |
| γ | 90° |
| Cell volume | 4432.7 ± 0.4 Å3 |
| Cell temperature | 98 ± 2 K |
| Ambient diffraction temperature | 98 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0805 |
| Residual factor for significantly intense reflections | 0.0478 |
| Weighted residual factors for significantly intense reflections | 0.0701 |
| Weighted residual factors for all reflections included in the refinement | 0.0728 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.743 |
| 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. |
4113242.cif |
| 178903 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/32. |
4113242.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4113242.cif |
| 65665 | 2012-09-06 | cif/ Adding structures of 4113242 via cif-deposit CGI script. |
4113242.cif |
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Users of the data should acknowledge the original authors of the
structural data.