Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2229964
Preview
| Coordinates | 2229964.cif |
|---|---|
| Structure factors | 2229964.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>rac</i>-(<i>OC</i>-6-33)-Bis[2-(<i>N</i>-benzyliminomethyl-κ<i>N</i>)- 1<i>H</i>-imidazol-1-ido-κ<i>N</i>^1^]bis(ethylamido)titanium(IV) |
|---|---|
| Formula | C30 H40 N8 Ti |
| Calculated formula | C30 H40 N8 Ti |
| SMILES | [Ti]12(n3c(ncc3)C=[N]1Cc1ccccc1)(n1c(ncc1)C=[N]2Cc1ccccc1)(N(CC)CC)N(CC)CC |
| Title of publication | <i>rac</i>-(<i>OC</i>-6-33)-bis[2-(<i>N</i>-Benzylmethyliminomethyl-κ<i>N</i>)-1<i>H</i>-imidazol-1-ido-κ<i>N</i>^1^]bis(ethylamido)titanium(IV) |
| Authors of publication | Li, Zhao; Nie, Wanli; Borzov, Maxim V. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | m590 - m591 |
| a | 9.6465 ± 0.0009 Å |
| b | 10.3796 ± 0.001 Å |
| c | 16.3341 ± 0.0016 Å |
| α | 102.931 ± 0.002° |
| β | 102.082 ± 0.002° |
| γ | 93.184 ± 0.002° |
| Cell volume | 1549.7 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.091 |
| Residual factor for significantly intense reflections | 0.0443 |
| Weighted residual factors for significantly intense reflections | 0.0897 |
| Weighted residual factors for all reflections included in the refinement | 0.0997 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.939 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2229964.cif 2229964.hkl |
| 181220 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/99. |
2229964.cif 2229964.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229964.cif 2229964.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229964.cif 2229964.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2229964.cif 2229964.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229964.cif 2229964.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2229964.cif 2229964.hkl |
| 20020 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2229964 via cif-deposit CGI script. |
2229964.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.