Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4082065
Preview
| Coordinates | 4082065.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C74 H76 Br2 Mg2 N2 O4 |
|---|---|
| Calculated formula | C74 H76 Br2 Mg2 N2 O4 |
| SMILES | [N]12=Cc3c(O[Mg]41([Br][Mg]15([N](=Cc6c(O1)c(cc(c6)C)C16CC7CC(C1)CC(C6)C7)c1c(cccc1)c1c([O]5C)cccc1)[Br]4)[O](c1c(c4c2cccc4)cccc1)C)c(cc(c3)C)C12CC3CC(CC(C1)C3)C2.c1ccccc1.c1ccccc1 |
| Title of publication | Highly Selective Olefin Trimerization Catalysis by a Borane-Activated Titanium Trimethyl Complex |
| Authors of publication | Sattler, Aaron; Labinger, Jay A.; Bercaw, John E. |
| Journal of publication | Organometallics |
| Year of publication | 2013 |
| Journal volume | 32 |
| Journal issue | 23 |
| Pages of publication | 6899 |
| a | 10.9596 ± 0.0004 Å |
| b | 12.579 ± 0.0005 Å |
| c | 12.9434 ± 0.0005 Å |
| α | 74.929 ± 0.002° |
| β | 65.828 ± 0.002° |
| γ | 82.745 ± 0.002° |
| Cell volume | 1571.54 ± 0.11 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0616 |
| Residual factor for significantly intense reflections | 0.042 |
| Weighted residual factors for significantly intense reflections | 0.1076 |
| Weighted residual factors for all reflections included in the refinement | 0.1154 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| 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. |
4082065.cif |
| 178709 | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/20. |
4082065.cif |
| 91851 | 2013-12-13 | cif/ Adding structures of 4082063, 4082064, 4082065 via cif-deposit CGI script. |
4082065.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.