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Information card for entry 7112554
Preview
| Coordinates | 7112554.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C96 H104 N16 O13 U4 |
|---|---|
| Calculated formula | C96 H104 N16 O13 U4 |
| SMILES | N1(C)CC[N]2[U]3(Oc4ccccc4C=[N]3CC1)(Oc1c(C=2)cccc1)(O[U]123([N](=Cc4c(O2)cccc4)CCN(C)CC[N]1=Cc1ccccc1O3)=O)O[U]123([N](=Cc4c(cccc4)O2)CCN(C)CC[N]1=Cc1ccccc1O3)O[U]123([N](=Cc4c(cccc4)O2)CCN(C)CC[N]1=Cc1ccccc1O3)=O.c1ncccc1.c1ccccn1.c1ccccn1.c1ccccn1 |
| Title of publication | New polynuclear U(IV)-U(V) complexes from U(IV) mediated uranyl(V) disproportionation. |
| Authors of publication | Mougel, Victor; Pécaut, Jacques; Mazzanti, Marinella |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2012 |
| Journal volume | 48 |
| Journal issue | 6 |
| Pages of publication | 868 - 870 |
| a | 27.5621 ± 0.0019 Å |
| b | 10.9547 ± 0.0008 Å |
| c | 30.626 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 9247 ± 1.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.1989 |
| Residual factor for significantly intense reflections | 0.0919 |
| Weighted residual factors for significantly intense reflections | 0.1396 |
| Weighted residual factors for all reflections included in the refinement | 0.1823 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7112554.cif |
| 180239 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/25. |
7112554.cif |
| 110817 | 2014-04-20 | cif/ Adding structures of 7112553, 7112554, 7112555, 7112556 via cif-deposit CGI script. |
7112554.cif |
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