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Information card for entry 1513627
Preview
| Coordinates | 1513627.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C42 H56 I N2 O2.5 U |
|---|---|
| Calculated formula | C42 H56 I N2 O2.5 U |
| SMILES | c12ccc(C(C)(C)c3cccc4c3)n2[U](n2c(ccc2C4(C)C)C(C)(C)c2cc(ccc2)C1(C)C)([O]1CCCC1)I.C1COCC1.O1CCCC1 |
| Title of publication | Switchable π-coordination and C–H metallation in small-cavity macrocyclic uranium and thorium complexes |
| Authors of publication | Arnold, Polly L.; Farnaby, Joy H.; White, Rebecca C.; Kaltsoyannis, Nikolas; Gardiner, Michael G.; Love, Jason B. |
| Journal of publication | Chemical Science |
| Year of publication | 2014 |
| Journal volume | 5 |
| Journal issue | 2 |
| Pages of publication | 756 |
| a | 10.112 ± 0.005 Å |
| b | 11.224 ± 0.005 Å |
| c | 18.141 ± 0.005 Å |
| α | 99.53 ± 0.005° |
| β | 99.536 ± 0.005° |
| γ | 108.352 ± 0.005° |
| Cell volume | 1874.4 ± 1.4 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.051 |
| Residual factor for significantly intense reflections | 0.0473 |
| Weighted residual factors for significantly intense reflections | 0.1107 |
| Weighted residual factors for all reflections included in the refinement | 0.1127 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.118 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1513627.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1513627.cif |
| 105090 | 2014-03-11 | cif/ Adding structures of 1513623, 1513624, 1513625, 1513626, 1513627, 1513628, 1513629 via cif-deposit CGI script. |
1513627.cif |
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Users of the data should acknowledge the original authors of the
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