Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4067222
Preview
| Coordinates | 4067222.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C40 H48 Cl N3 O Pd |
|---|---|
| Calculated formula | C40 H48 Cl N3 O Pd |
| SMILES | [Pd]1([N](c2ccccc2)=Cc2c(O1)cccc2)(Cl)=C1N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C |
| Title of publication | Insight into the Steric and Electronic Effects of Ancillary Ligands: Synthesis and Structure−Reactivity Relationship of Well-Defined, Air- and Moisture-Stable (NHC)Pd(sal)Cl Complexes (sal = Salicylaldimine) |
| Authors of publication | Jin, Zhong; Qiu, Ling-Ling; Li, Yan-Qing; Song, Hai-Bin; Fang, Jian-Xin |
| Journal of publication | Organometallics |
| Year of publication | 2010 |
| Journal volume | 29 |
| Journal issue | 23 |
| Pages of publication | 6578 |
| a | 12.112 ± 0.002 Å |
| b | 14.188 ± 0.002 Å |
| c | 21.125 ± 0.003 Å |
| α | 90° |
| β | 101.62 ± 0.006° |
| γ | 90° |
| Cell volume | 3555.8 ± 0.9 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0614 |
| Residual factor for significantly intense reflections | 0.0447 |
| Weighted residual factors for significantly intense reflections | 0.1033 |
| Weighted residual factors for all reflections included in the refinement | 0.1095 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.981 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178563 (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 4/06/72. |
4067222.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4067222.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4067222.cif |
| 34121 | 2012-02-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4067219, 4067220, 4067221, 4067222, 4067223, 4067224, 4067225 via cif-deposit CGI script. |
4067222.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.