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Information card for entry 4106153
Preview
| Coordinates | 4106153.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | TAM(en-3,2-HOPO)2 uranyl complex |
|---|---|
| Formula | C40 H60 N8 O14 U |
| Calculated formula | C40 H60 N8 O14 U |
| SMILES | Cn1c2O[U]3456(=O)(Oc2c(cc1)C(=O)NCCNC(=O)c1c(O3)c(O6)c(C(=O)NCCNC(=O)c2c(c(=[O]4)n(C)cc2)O5)cc1)=O.[N+](C)(C)(C)C.O=C(C)C.[N+](C)(C)(C)C.O=C(C)C |
| Title of publication | Hexadentate Terephthalamide(bis-hydroxypyridinone) Ligands for Uranyl Chelation: Structural and Thermodynamic Consequences of Ligand Variation(1) |
| Authors of publication | Géza Szigethy; Kenneth N. Raymond |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2011 |
| Journal volume | 133 |
| Pages of publication | 7942 - 7956 |
| a | 17.686 ± 0.003 Å |
| b | 17.686 ± 0.003 Å |
| c | 14.605 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4568.4 ± 1.4 Å3 |
| Cell temperature | 144 ± 2 K |
| Ambient diffraction temperature | 144 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 92 |
| Hermann-Mauguin space group symbol | P 41 21 2 |
| Hall space group symbol | P 4abw 2nw |
| Residual factor for all reflections | 0.0395 |
| Residual factor for significantly intense reflections | 0.0298 |
| Weighted residual factors for significantly intense reflections | 0.0616 |
| Weighted residual factors for all reflections included in the refinement | 0.0638 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| 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. |
4106153.cif |
| 178807 | 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 4/10/61. |
4106153.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4106153.cif |
| 52944 | 2012-04-16 | ../uploads/cif-deposit/cod/cif Adding structures of 4106153 via cif-deposit CGI script. |
4106153.cif |
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