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Information card for entry 7116858
Preview
| Coordinates | 7116858.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C124 H124 Li2 N18 O4 U2 |
|---|---|
| Calculated formula | C124 H124 Li2 N18 O4 U2 |
| SMILES | C1c2ccc3C(C)(C)c4[nH]c(cc4)C=[N]4c5c(cc(c(c5)C)C)[N]5=Cc6[nH]c(cc6)C(C)(C)c6n7c(cc6)C=[N]6[U]87([N]=1c1c6cc(c(C)c1)C)(n23)(O[Li]45[n]1ccccc1)O[U]123([N]4=Cc5ccc(C(C)(C)c6[nH]c(cc6)C=[N]6c7cc(C)c(C)cc7[N]7=Cc9[nH]c(cc9)C(C)(C)c9n3c(cc9)C=[N]1c1cc(C)c(C)cc41)n25)(O8)O[Li]67[n]1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1 |
| Title of publication | Catalytic one-electron reduction of uranyl(VI) to Group 1 uranyl(V) complexes via Al(III) coordination |
| Authors of publication | Markus Zegke; Gary S. Nichol; Polly L. Arnold; Jason B. Love |
| Journal of publication | Chem.Commun. |
| Year of publication | 2015 |
| Journal volume | 51 |
| Pages of publication | 5876 |
| a | 11.963 ± 0.005 Å |
| b | 14.243 ± 0.005 Å |
| c | 17.926 ± 0.005 Å |
| α | 99.705 ± 0.005° |
| β | 90.311 ± 0.005° |
| γ | 114.231 ± 0.005° |
| Cell volume | 2736 ± 1.7 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0637 |
| Residual factor for significantly intense reflections | 0.0401 |
| Weighted residual factors for significantly intense reflections | 0.0903 |
| Weighted residual factors for all reflections included in the refinement | 0.0961 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| 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. |
7116858.cif |
| 180282 | 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 7/11/68. |
7116858.cif |
| 134268 | 2015-03-23 | cif/ Adding structures of 7116856, 7116857, 7116858, 7116859, 7116860, 7116861 via cif-deposit CGI script. |
7116858.cif |
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Users of the data should acknowledge the original authors of the
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