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Information card for entry 4109176
Preview
| Coordinates | 4109176.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H27 N3 O7 Ti |
|---|---|
| Calculated formula | C23 H27 N3 O7 Ti |
| SMILES | [Ti]12345Oc6ccccc6C[N]4(CC(=O)O1)CC[N]5(CC(=O)O2)Cc1ccccc1O3.O=CN(C)C |
| Title of publication | Calorimetric, Spectroscopic, and Model Studies Provide Insight into the Transport of Ti(IV) by Human Serum Transferrin |
| Authors of publication | Arthur D. Tinoco; Christopher D. Incarvito; Ann M. Valentine |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 3444 - 3454 |
| a | 9.786 ± 0.002 Å |
| b | 10.909 ± 0.002 Å |
| c | 12.179 ± 0.002 Å |
| α | 78.41 ± 0.03° |
| β | 71.61 ± 0.03° |
| γ | 73.43 ± 0.03° |
| Cell volume | 1173.7 ± 0.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0932 |
| Residual factor for significantly intense reflections | 0.0494 |
| Weighted residual factors for significantly intense reflections | 0.1162 |
| Weighted residual factors for all reflections included in the refinement | 0.1326 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| 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. |
4109176.cif |
| 178837 | 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 4/10/91. |
4109176.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109176.cif |
| 57931 | 2012-05-23 | cif/ Adding structures of 4109176 via cif-deposit CGI script. |
4109176.cif |
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Users of the data should acknowledge the original authors of the
structural data.