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Information card for entry 4066967
Preview
| Coordinates | 4066967.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C36 H42 Cl2 N2 Pd |
|---|---|
| Calculated formula | C36 H42 Cl2 N2 Pd |
| SMILES | [Pd]([NH2]C(Cc1c(cccc1)/C=C/c1ccccc1)(C)C)([NH2]C(Cc1c(cccc1)/C=C/c1ccccc1)(C)C)(Cl)Cl |
| Title of publication | Eight-Membered Palladacycles Derived from the Insertion of Olefins into the Pd−C Bond of Ortho-Palladated Pharmaceuticals Phenethylamine and Phentermine. Synthesis of Stable Heck-Type Intermediates Containing Accessible β-Hydrogens and Its Use in the Synthesis of 2-Styrylphenethylamines, Tetrahydroisoquinolines, and Eight-Membered Cyclic Amidines† |
| Authors of publication | Vicente, José; Saura-Llamas, Isabel; García-López, José-Antonio; Bautista, Delia |
| Journal of publication | Organometallics |
| Year of publication | 2010 |
| Journal volume | 29 |
| Journal issue | 19 |
| Pages of publication | 4320 |
| a | 6.0466 ± 0.0005 Å |
| b | 10.1257 ± 0.0008 Å |
| c | 13.918 ± 0.0011 Å |
| α | 101.558 ± 0.002° |
| β | 96.832 ± 0.002° |
| γ | 104.834 ± 0.002° |
| Cell volume | 793.89 ± 0.11 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0282 |
| Residual factor for significantly intense reflections | 0.0271 |
| Weighted residual factors for significantly intense reflections | 0.0649 |
| Weighted residual factors for all reflections included in the refinement | 0.0657 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178561 (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 4/06/69. |
4066967.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4066967.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4066967.cif |
| 34037 | 2012-02-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4066962, 4066963, 4066964, 4066965, 4066966, 4066967, 4066968, 4066969 via cif-deposit CGI script. |
4066967.cif |
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