Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4088047
Preview
| Coordinates | 4088047.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C43 H37 N3 P2 |
|---|---|
| Calculated formula | C43 H37 N3 P2 |
| SMILES | P(=NCc1nc(ccc1)CN=P(c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | η5–η1Switch in Divalent Phosphaytterbocene Complexes with Neutral Iminophosphoranyl Pincer Ligands: Solid-State Structures and Solution NMR1JYb–PCoupling Constants |
| Authors of publication | Cheisson, Thibault; Auffrant, Audrey; Nocton, Grégory |
| Journal of publication | Organometallics |
| Year of publication | 2015 |
| Journal volume | 34 |
| Journal issue | 22 |
| Pages of publication | 5470 |
| a | 14.1526 ± 0.001 Å |
| b | 13.8286 ± 0.001 Å |
| c | 18.801 ± 0.001 Å |
| α | 90° |
| β | 106.105 ± 0.001° |
| γ | 90° |
| Cell volume | 3535.2 ± 0.4 Å3 |
| Cell temperature | 150 ± 0.1 K |
| Ambient diffraction temperature | 150 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0707 |
| Residual factor for significantly intense reflections | 0.053 |
| Weighted residual factors for significantly intense reflections | 0.1018 |
| Weighted residual factors for all reflections included in the refinement | 0.1149 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.829 |
| Diffraction radiation wavelength | 0.71069 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. |
4088047.cif |
| 237231 | 2019-11-24 | cif/ Adding structures of 4088047, 4088048, 4088049, 4088050, 4088051, 4088052, 4088053, 4088054 via cif-deposit CGI script. |
4088047.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.