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Information card for entry 4108712
Preview
| Coordinates | 4108712.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H28 Cl4 N2 Pd |
|---|---|
| Calculated formula | C16 H28 Cl4 N2 Pd |
| SMILES | [Pd]1(Cl)(Cl)[N]23CCCC[C@H]2[C@@H]2C[N]41CCCC[C@H]4[C@H](C3)C2.ClCCl |
| Title of publication | Structural Features and Reactivity of (Sparteine)PdCl2: A Model for Selectivity in the Oxidative Kinetic Resolution of Secondary Alcohols |
| Authors of publication | Raissa M. Trend; Brian M. Stoltz |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2008 |
| Journal volume | 130 |
| Pages of publication | 15957 - 15966 |
| a | 9.7607 ± 0.0003 Å |
| b | 12.7153 ± 0.0004 Å |
| c | 15.4067 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1912.13 ± 0.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0766 |
| Residual factor for significantly intense reflections | 0.0466 |
| Weighted residual factors for significantly intense reflections | 0.0737 |
| Weighted residual factors for all reflections included in the refinement | 0.0788 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.108 |
| 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. |
4108712.cif |
| 178833 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/87. |
4108712.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4108712.cif |
| 57080 | 2012-05-16 | cif/ Adding structures of 4108712 via cif-deposit CGI script. |
4108712.cif |
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Users of the data should acknowledge the original authors of the
structural data.