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Information card for entry 4122213
Preview
| Coordinates | 4122213.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C70 H108 B3 Li N8 O7 U2 |
|---|---|
| Calculated formula | C70 H108 B3 Li N8 O7 U2 |
| SMILES | c12ccc3C=[N]4c5cc(c(cc5[N]5=Cc6ccc7C(C)(C)c8ccc9C=[N]%10c%11cc(c(cc%11[N]%11=Cc%12ccc(C1(C)C)n%12[U]%10%11%12%13([H][BH2][H]%12)([H][B]%12([H]%13)[H][U]45%10([H]%12)([H][BH2][H]%10)(n23)n67)n89)C)C)C)C.C1CCCO1.C1CCCO1.C1CCCO1.[Li]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1 |
| Title of publication | New Chemistry from an Old Reagent: Mono- and Dinuclear Macrocyclic Uranium(III) Complexes from [U(BH4)3(THF)2]. |
| Authors of publication | Arnold, Polly L.; Stevens, Charlotte J.; Farnaby, Joy H.; Gardiner, Michael G.; Nichol, Gary S.; Love, Jason B. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 29 |
| Pages of publication | 10218 - 10221 |
| a | 14.2234 ± 0.0001 Å |
| b | 17.8038 ± 0.0002 Å |
| c | 14.2288 ± 0.0001 Å |
| α | 90° |
| β | 90.588 ± 0.001° |
| γ | 90° |
| Cell volume | 3602.98 ± 0.05 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0406 |
| Residual factor for significantly intense reflections | 0.0388 |
| Weighted residual factors for significantly intense reflections | 0.1003 |
| Weighted residual factors for all reflections included in the refinement | 0.1021 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 296059 (current) | 2024-11-22 | Marked attached hydrogen atoms and updated the '_chemical_formula_moiety', '_chemical_formula_sum' data item values accordingly in entries 4122212, 4122213 after consulting the original publication. |
4122213.cif |
| 179024 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/22. |
4122213.cif |
| 121275 | 2014-08-05 | cif/ Updating files of 4122212, 4122213, 4122214, 4122215 Original log message: Adding full bibliography for 4122212--4122215.cif. |
4122213.cif |
| 119919 | 2014-07-10 | cif/ Adding structures of 4122212, 4122213, 4122214, 4122215 via cif-deposit CGI script. |
4122213.cif |
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