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Information card for entry 4339900
Preview
| Coordinates | 4339900.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Ammonium edta peroxotitanium(IV) |
|---|---|
| Formula | C10 H24 N4 O12 Ti |
| Calculated formula | C10 H24 N4 O12 Ti |
| SMILES | [Ti]12345(OO1)OC(=O)C[N]5(CC[N]4(CC(=O)O3)CC(=O)[O-])CC(=O)O2.O.O.[NH4+].[NH4+] |
| Title of publication | Selective ligand conversion of ethylenediamine tetraacetate to its triacetate on peroxotitanate(IV). |
| Authors of publication | Zhou, Zhao-Hui; Deng, Yuan-Fu; Liu, Qiong-Xin; Zhang, Hua-Lin; Mak, Thomas C. W.; Chow, Yuan L. |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2007 |
| Journal volume | 46 |
| Journal issue | 17 |
| Pages of publication | 6846 - 6848 |
| a | 6.5678 ± 0.0006 Å |
| b | 7.0325 ± 0.0006 Å |
| c | 20.0851 ± 0.0019 Å |
| α | 95.202 ± 0.002° |
| β | 96.759 ± 0.002° |
| γ | 107.235 ± 0.002° |
| Cell volume | 872.14 ± 0.14 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0913 |
| Residual factor for significantly intense reflections | 0.0678 |
| Weighted residual factors for significantly intense reflections | 0.1552 |
| Weighted residual factors for all reflections included in the refinement | 0.1751 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301839 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure. |
4339900.cif |
| 179502 | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/99. |
4339900.cif |
| 117605 | 2014-06-15 | cif/ Adding structures of 4339900 via cif-deposit CGI script. |
4339900.cif |
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Users of the data should acknowledge the original authors of the
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