Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4064494
Preview
| Coordinates | 4064494.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | in manuscript 14 |
|---|---|
| Formula | C35 H47 Cl4 N3 Pd |
| Calculated formula | C35 H47 Cl4 N3 Pd |
| SMILES | [Pd](=C(Nc1c(cccc1C(C)C)C(C)C)Nc1c(cccc1)CC)(Cl)(Cl)C#[N]c1c(cccc1C(C)C)C(C)C.C(Cl)Cl |
| Title of publication | From Isonitriles to Carbenes: Synthesis of New NAC− and NHC−Palladium(II) Compounds and Their Catalytic Activity |
| Authors of publication | Hashmi, A. Stephen K.; Lothschütz, Christian; Böhling, Constantin; Rominger, Frank |
| Journal of publication | Organometallics |
| Year of publication | 2011 |
| Journal volume | 30 |
| Journal issue | 8 |
| Pages of publication | 2411 |
| a | 14.0187 ± 0.0002 Å |
| b | 14.7476 ± 0.0002 Å |
| c | 18.388 ± 0.0002 Å |
| α | 90° |
| β | 100.165 ± 0.001° |
| γ | 90° |
| Cell volume | 3741.9 ± 0.08 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0822 |
| Residual factor for significantly intense reflections | 0.0386 |
| Weighted residual factors for significantly intense reflections | 0.0694 |
| Weighted residual factors for all reflections included in the refinement | 0.0811 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178538 (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 4/06/44. |
4064494.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4064494.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4064494.cif |
| 32927 | 2012-02-11 | ../uploads/cif-deposit/cod/cif Adding structures of 4064492, 4064493, 4064494, 4064495, 4064496 via cif-deposit CGI script. |
4064494.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.