Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4071896
Preview
| Coordinates | 4071896.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H23 Cl Pd |
|---|---|
| Calculated formula | C13 H23 Cl Pd |
| SMILES | [Pd]123(Cl)([CH]4=[CH]1CC[CH]2=[CH]3CC4)CC(C)(C)C |
| Title of publication | Alkylpalladium N-Heterocyclic Carbene Complexes: Synthesis, Reactivity, and Catalytic Properties |
| Authors of publication | Esposito, Oriana; Gois, Pedro M. P.; de K. Lewis, Alexandra K.; Caddick, Stephen; Cloke, F. Geoffrey N.; Hitchcock, Peter B. |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 24 |
| Pages of publication | 6411 |
| a | 6.4359 ± 0.0005 Å |
| b | 12.0616 ± 0.001 Å |
| c | 17.4155 ± 0.0014 Å |
| α | 90° |
| β | 96.456 ± 0.004° |
| γ | 90° |
| Cell volume | 1343.34 ± 0.19 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0821 |
| Residual factor for significantly intense reflections | 0.06 |
| Weighted residual factors for significantly intense reflections | 0.1338 |
| Weighted residual factors for all reflections included in the refinement | 0.1476 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.105 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178607 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/18. |
4071896.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4071896.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4071896.cif |
| 44101 | 2012-03-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4071896 via cif-deposit CGI script. |
4071896.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.