Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4302876
Preview
| Coordinates | 4302876.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C42 H61 Cl2 N O2 S Ti |
|---|---|
| Calculated formula | C42 H61 Cl2 N O2 S Ti |
| SMILES | [Ti]123([S](c4c(O1)c(cc(c4)C(C)(C)C)C(C)(C)C)[C@H]1[C@H]([NH]3Cc3c(O2)c(cc(c3)C(C)(C)C)C(C)(C)C)CCCC1)(Cl)Cl.[Ti]123([S](c4c(O1)c(cc(c4)C(C)(C)C)C(C)(C)C)[C@@H]1[C@@H]([NH]3Cc3c(O2)c(cc(c3)C(C)(C)C)C(C)(C)C)CCCC1)(Cl)Cl.c1(ccccc1)C.c1(ccccc1)C |
| Title of publication | Synthesis, Structure, and Olefin Polymerization Activity of Titanium Complexes Bearing Asymmetric Tetradentate [OSNO]-Type Bis(phenolato) Ligands |
| Authors of publication | Geert-Jan M. Meppelder; Hong-Tao Fan; Thomas P. Spaniol; Jun Okuda |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2009 |
| Journal volume | 48 |
| Pages of publication | 7378 - 7388 |
| a | 20.146 ± 0.005 Å |
| b | 14.111 ± 0.004 Å |
| c | 31.12 ± 0.009 Å |
| α | 90° |
| β | 105.526 ± 0.006° |
| γ | 90° |
| Cell volume | 8524 ± 4 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0962 |
| Residual factor for significantly intense reflections | 0.0547 |
| Weighted residual factors for significantly intense reflections | 0.1338 |
| Weighted residual factors for all reflections included in the refinement | 0.1429 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.898 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179066 (current) | 2016-03-22 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/28. |
4302876.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4302876.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4302876.cif |
| 1125 | 2010-04-25 | cif/4/ Adding CIFs for the Inorg-Chem-2009_11-24 deposition. |
4302876.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.