Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4071373
Preview
| Coordinates | 4071373.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C47 H57 N O2 Ti |
|---|---|
| Calculated formula | C47 H57 N O2 Ti |
| SMILES | [Ti]12(Oc3c(cc(cc3c3[n]2c(ccc3)c2cc(cc(c2O1)C(CC)(CC)CC)C)C)C(CC)(CC)CC)(Cc1ccccc1)Cc1ccccc1 |
| Title of publication | Zirconium and Titanium Complexes Supported by Tridentate LX2Ligands Having Two Phenolates Linked to Furan, Thiophene, and Pyridine Donors: Precatalysts for Propylene Polymerization and Oligomerization |
| Authors of publication | Agapie, Theodor; Henling, Lawrence M.; DiPasquale, Antonio G.; Rheingold, Arnold L.; Bercaw, John E. |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 23 |
| Pages of publication | 6245 |
| a | 11.2513 ± 0.0004 Å |
| b | 13.1612 ± 0.0004 Å |
| c | 13.7639 ± 0.0004 Å |
| α | 76.075 ± 0.001° |
| β | 81.769 ± 0.001° |
| γ | 84.868 ± 0.001° |
| Cell volume | 1954.68 ± 0.11 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0764 |
| Residual factor for significantly intense reflections | 0.0471 |
| Weighted residual factors for significantly intense reflections | 0.0966 |
| Weighted residual factors for all reflections included in the refinement | 0.1019 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.329 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
4071373.cif |
| 178602 | 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 4/07/13. |
4071373.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4071373.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4071373.cif |
| 43173 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4071372, 4071373, 4071374, 4071375, 4071376 via cif-deposit CGI script. |
4071373.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.