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Information card for entry 4108790
Preview
| Coordinates | 4108790.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C84 H92 K2 O24 U2 |
|---|---|
| Calculated formula | C84 H92 K2 O24 U2 |
| SMILES | [U]1234(=[O][K]56789([O]%10CC[O]8CC[O]7CC[O]6CC[O]5CC[O]9CC%10)[O]2C(=CC(=[O]3)c2ccccc2)c2ccccc2)(OC(=CC(=[O]1)c1ccccc1)c1ccccc1)=[O][U]123(=[O]4)(=[O][K]45678([O]9CC[O]8CC[O]7CC[O]6CC[O]5CC[O]4CC9)[O]2C(=CC(=[O]3)c2ccccc2)c2ccccc2)OC(=CC(=[O]1)c1ccccc1)c1ccccc1 |
| Title of publication | Polynuclear Cation-Cation Complexes of Pentavalent Uranyl: Relating Stability and Magnetic Properties to Structure |
| Authors of publication | Grégory Nocton; Pawel Horeglad; Jacques Pécaut; Marinella Mazzanti |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2008 |
| Journal volume | 130 |
| Pages of publication | 16633 - 16645 |
| a | 12.657 ± 0.005 Å |
| b | 12.883 ± 0.005 Å |
| c | 14.939 ± 0.007 Å |
| α | 64.541 ± 0.006° |
| β | 73.031 ± 0.009° |
| γ | 87.072 ± 0.006° |
| Cell volume | 2095.8 ± 1.5 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0395 |
| Residual factor for significantly intense reflections | 0.0326 |
| Weighted residual factors for significantly intense reflections | 0.082 |
| Weighted residual factors for all reflections included in the refinement | 0.0842 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.164 |
| 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. |
4108790.cif |
| 187017 | 2016-10-07 | Fixing some Z values and formulae in K compounds. |
4108790.cif |
| 178833 | 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 4/10/87. |
4108790.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4108790.cif |
| 57160 | 2012-05-17 | cif/ Adding structures of 4108790 via cif-deposit CGI script. |
4108790.cif |
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Users of the data should acknowledge the original authors of the
structural data.