Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7103733
Preview
| Coordinates | 7103733.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C53 H77 N4 Ti |
|---|---|
| Calculated formula | C53 H77 N4 Ti |
| SMILES | [Ti]1([N](=C(C=C(N1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)(Nc1c(cccc1C(C)C)C(C)C)Nc1c(cccc1C(C)C)C(C)C |
| Title of publication | Snapshots of an oxidatively induced alpha-hydrogen abstraction reaction to prepare a terminal and four-coordinate titanium imide |
| Authors of publication | Daniel Mindiola; Falguni Basuli; John C. Huffman |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2003 |
| a | 11.3389 ± 0.0014 Å |
| b | 11.7121 ± 0.0015 Å |
| c | 20.01 ± 0.002 Å |
| α | 90.265 ± 0.003° |
| β | 95.72 ± 0.003° |
| γ | 115.017 ± 0.003° |
| Cell volume | 2392.9 ± 0.5 Å3 |
| Cell temperature | 138 ± 2 K |
| Ambient diffraction temperature | 138 ± 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 | 0.1173 |
| Residual factor for significantly intense reflections | 0.0666 |
| Weighted residual factors for significantly intense reflections | 0.1465 |
| Weighted residual factors for all reflections included in the refinement | 0.1694 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.88 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301853 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
7103733.cif |
| 213973 | 2019-03-05 | cod/ Removed potentially copyrighted or irrelevant data items from 1289 entries. |
7103733.cif |
| 180140 | 2016-03-26 | cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/37. |
7103733.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7103733.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7103733.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
7103733.cif |
| 823 | 2009-09-25 | cif/ Depositing information from the Chem-Comm-2003_01-17 and J-Org-Chem-2007_13-20 publications. |
7103733.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.