Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4115391
Preview
| Coordinates | 4115391.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C62 H50 N2 O6 Ti |
|---|---|
| Calculated formula | C62 H50 N2 O6 Ti |
| SMILES | [Ti]1234(Oc5ccc6ccccc6c5c5c6ccccc6ccc5[N]3=Cc3ccccc3O1)Oc1ccc3ccccc3c1c1c3ccccc3ccc1[N]4=Cc1ccccc1O2.O1CCCC1.O1CCCC1 |
| Title of publication | To Probe the Origin of Activation Effect of Carboxylic Acid and (+)-NLE in Tridentated Titanium Catalyst Systems |
| Authors of publication | Yu Yuan; Xin Li; Jie Sun; Kuiling Ding |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2002 |
| Journal volume | 124 |
| Pages of publication | 14866 - 14867 |
| a | 10.5299 ± 0.0007 Å |
| b | 14.42 ± 0.0009 Å |
| c | 17.4768 ± 0.0011 Å |
| α | 102.507 ± 0.001° |
| β | 102.949 ± 0.001° |
| γ | 91.993 ± 0.001° |
| Cell volume | 2515.1 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1199 |
| Residual factor for significantly intense reflections | 0.05 |
| Weighted residual factors for significantly intense reflections | 0.1069 |
| Weighted residual factors for all reflections included in the refinement | 0.1169 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.714 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4115391.cif |
| 178924 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/53. |
4115391.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4115391.cif |
| 68858 | 2012-11-21 | cif/ Adding structures of 4115391 via cif-deposit CGI script. |
4115391.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.