Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4075844
Preview
| Coordinates | 4075844.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | N,N'-(1,1-cyclopentylidenedimethylidyne)bis(2,6-bis(1-methylethyl)- benzenamine) |
|---|---|
| Formula | C31 H44 N2 |
| Calculated formula | C31 H44 N2 |
| SMILES | N(=C\C1(/C=N/c2c(cccc2C(C)C)C(C)C)CCCC1)/c1c(cccc1C(C)C)C(C)C |
| Title of publication | Synthesis and Reactivity of Palladium and Nickel β-Diimine Complexes: Application as Catalysts for Heck, Suzuki, and Hiyama Coupling Reactions† |
| Authors of publication | Domin, Doris; Benito-Garagorri, David; Mereiter, Kurt; Fröhlich, Johannes; Kirchner, Karl |
| Journal of publication | Organometallics |
| Year of publication | 2005 |
| Journal volume | 24 |
| Journal issue | 16 |
| Pages of publication | 3957 |
| a | 14.5127 ± 0.0009 Å |
| b | 27.2407 ± 0.0017 Å |
| c | 14.6617 ± 0.0009 Å |
| α | 90° |
| β | 92.308 ± 0.001° |
| γ | 90° |
| Cell volume | 5791.6 ± 0.6 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 297 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0858 |
| Residual factor for significantly intense reflections | 0.0578 |
| Weighted residual factors for significantly intense reflections | 0.1632 |
| Weighted residual factors for all reflections included in the refinement | 0.1922 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301830 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/07/ Each referenced PubChem compound corresponds to the full crystal structure. |
4075844.cif |
| 178647 | 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 4/07/58. |
4075844.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4075844.cif |
| 50701 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 4075844, 4075845, 4075846, 4075847, 4075848, 4075849, 4075850 via cif-deposit CGI script. |
4075844.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.