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Information card for entry 4069387
Preview
| Coordinates | 4069387.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C24 H31 N3 Pd |
|---|---|
| Calculated formula | C24 H31 N3 Pd |
| SMILES | [Pd]1(N(C(=CC(=[N]1c1c(cccc1C)C)C)C)c1c(cccc1C)C)([N]#CC)C |
| Title of publication | Competitive Benzene C−H Bond Activation versus Olefin Insertion in a (Monomethyl)palladium(II) β-Diketiminate Complex |
| Authors of publication | Lin, Bo-Lin; Bhattacharyya, Koyel X.; Labinger, Jay A.; Bercaw, John E. |
| Journal of publication | Organometallics |
| Year of publication | 2009 |
| Journal volume | 28 |
| Journal issue | 15 |
| Pages of publication | 4400 |
| a | 7.9947 ± 0.0002 Å |
| b | 11.0299 ± 0.0003 Å |
| c | 14.0889 ± 0.0004 Å |
| α | 72.019 ± 0.001° |
| β | 86.219 ± 0.001° |
| γ | 69.537 ± 0.001° |
| Cell volume | 1105.89 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0409 |
| Residual factor for significantly intense reflections | 0.0301 |
| Weighted residual factors for significantly intense reflections | 0.0673 |
| Weighted residual factors for all reflections included in the refinement | 0.0701 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.202 |
| 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. |
4069387.cif |
| 178582 | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/93. |
4069387.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4069387.cif |
| 40275 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4069386, 4069387 via cif-deposit CGI script. |
4069387.cif |
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Users of the data should acknowledge the original authors of the
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