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Information card for entry 4063266
Preview
| Coordinates | 4063266.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C42 H52 N6 Pd |
|---|---|
| Calculated formula | C42 H52 N6 Pd |
| SMILES | C1(N(C=CN1c1ccccn1)c1c(C(C)C)cccc1C(C)C)=[Pd](=C1N(C=CN1c1c(C(C)C)cccc1C(C)C)c1ccccn1)(C)C |
| Title of publication | Phosphine- and Pyridine-Functionalized N-Heterocyclic Carbene Methyl and Allyl Complexes of Palladium. Unexpected Regiospecificity of the Protonation Reaction of the Dimethyl Complexes |
| Authors of publication | Andreas A. Danopoulos; Nikolaos Tsoureas; Stuart A. Macgregor; Christopher Smith |
| Journal of publication | Organometallics |
| Year of publication | 2007 |
| Journal volume | 26 |
| Pages of publication | 253 - 263 |
| a | 10.936 ± 0.014 Å |
| b | 27.06 ± 0.03 Å |
| c | 13.47 ± 0.04 Å |
| α | 90° |
| β | 107.64 ± 0.19° |
| γ | 90° |
| Cell volume | 3799 ± 13 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0507 |
| Residual factor for significantly intense reflections | 0.0363 |
| Weighted residual factors for significantly intense reflections | 0.0749 |
| Weighted residual factors for all reflections included in the refinement | 0.0798 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178527 (current) | 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 4/06/32. |
4063266.cif |
| 120119 | 2014-07-12 | Adding DOIs for range 4/06 structures | 4063266.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4063266.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4063266.cif |
| 853 | 2009-11-16 | cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion. |
4063266.cif |
| 38 | 2008-01-28 | Adding CIF files from the xyz-extraction/deposit/deposition-2008.01.28/cif/ directory. (Chemistry_Letters-2005-issues10-12 and Organometallics-2006-2007-issue2 ) |
4063266.cif |
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