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Information card for entry 4109997
Preview
| Coordinates | 4109997.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H28 N2 O4 Ti |
|---|---|
| Calculated formula | C12 H28 N2 O4 Ti |
| SMILES | C1C[NH]2CC[NH]3CCO[Ti]23(O1)(OC(C)C)OC(C)C |
| Title of publication | Active Cytotoxic Reagents Based on Non-metallocene Non-diketonato Well-Defined C2-Symmetrical Titanium Complexes of Tetradentate Bis(phenolato) Ligands |
| Authors of publication | Michal Shavit; Dani Peri; Cesar M. Manna; Jacob S. Alexander; Edit Y. Tshuva |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 12098 - 12099 |
| a | 10.0635 ± 0.0006 Å |
| b | 17.306 ± 0.001 Å |
| c | 18.661 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3250 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0394 |
| Residual factor for significantly intense reflections | 0.0382 |
| Weighted residual factors for significantly intense reflections | 0.0986 |
| Weighted residual factors for all reflections included in the refinement | 0.0996 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.13 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4109997.cif |
| 178845 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/99. |
4109997.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109997.cif |
| 58776 | 2012-05-30 | cif/ Adding structures of 4109997 via cif-deposit CGI script. |
4109997.cif |
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Users of the data should acknowledge the original authors of the
structural data.