Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4086550
Preview
| Coordinates | 4086550.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C36 H39 N4 P Zr |
|---|---|
| Calculated formula | C36 H39 N4 P Zr |
| SMILES | [Zr]12([P](Cc3c(N1c1ccccc1)cccc3)(Cc1c(N2c2ccccc2)cccc1)c1ccccc1)(N(C)C)N(C)C |
| Title of publication | Closely Related Benzylene-Linked Diamidophosphine Scaffolds and Their Zirconium and Hafnium Complexes: How Small Changes of the Ligand Result in Different Complex Stabilities and Reactivities |
| Authors of publication | Batke, Sonja; Sietzen, Malte; Merz, Lukas; Wadepohl, Hubert; Ballmann, Joachim |
| Journal of publication | Organometallics |
| Year of publication | 2016 |
| Journal volume | 35 |
| Journal issue | 13 |
| Pages of publication | 2294 |
| a | 8.975 ± 0.004 Å |
| b | 11.713 ± 0.005 Å |
| c | 16.176 ± 0.006 Å |
| α | 81.466 ± 0.014° |
| β | 89.451 ± 0.006° |
| γ | 70.647 ± 0.008° |
| Cell volume | 1585.2 ± 1.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 1 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 | 0.0273 |
| Residual factor for significantly intense reflections | 0.0244 |
| Weighted residual factors for significantly intense reflections | 0.063 |
| Weighted residual factors for all reflections included in the refinement | 0.0653 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301831 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure. |
4086550.cif |
| 184939 | 2016-08-05 | cif/ Updating files of 4086549, 4086550, 4086551, 4086552, 4086553, 4086554, 4086555, 4086556, 4086557, 4086558, 4086559, 4086560, 4086561, 4086562, 4086563, 4086564, 4086565, 4086566, 4086567, 4086568, 4086569, 4086570, 4086571, 4086572 Original log message: Adding full bibliography for 4086549--4086572.cif. |
4086550.cif |
| 183889 | 2016-06-24 | cif/ Adding structures of 4086549, 4086550, 4086551, 4086552, 4086553, 4086554, 4086555, 4086556, 4086557, 4086558, 4086559, 4086560, 4086561, 4086562, 4086563, 4086564, 4086565, 4086566, 4086567, 4086568, 4086569, 4086570, 4086571, 4086572 via cif-deposit CGI script. |
4086550.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.