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Information card for entry 4345340
Preview
| Coordinates | 4345340.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C55 H66 B2 N14 S U |
|---|---|
| Calculated formula | C55 H66 B2 N14 S U |
| SMILES | Cc1cc(C)[n]2n1[BH]1n3c(C)cc(C)[n]3[U]3452(N(c2ccccc2)C(=S)N5c2ccccc2)([n]2c(cc(C)n12)C)[n]1c(cc(C)n1[BH](n1c(C)cc(C)[n]31)n1c(C)cc(C)[n]41)C.c1ccccc1.c1ccccc1 |
| Title of publication | [2π+2π] Cycloaddition of Isocyanates to Uranium(IV) Imido Complexes for the Synthesis of U(IV) κ(2)-Ureato Compounds. |
| Authors of publication | Tatebe, Caleb J.; Zeller, Matthias; Bart, Suzanne C. |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2017 |
| Journal volume | 56 |
| Journal issue | 4 |
| Pages of publication | 1956 - 1965 |
| a | 12.8815 ± 0.0005 Å |
| b | 19.283 ± 0.0006 Å |
| c | 21.5167 ± 0.0005 Å |
| α | 90° |
| β | 95.817 ± 0.002° |
| γ | 90° |
| Cell volume | 5317.1 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0761 |
| Residual factor for significantly intense reflections | 0.0625 |
| Weighted residual factors for significantly intense reflections | 0.1819 |
| Weighted residual factors for all reflections included in the refinement | 0.1979 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.127 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301840 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure. |
4345340.cif |
| 192895 | 2017-03-04 | cif/ Adding structures of 4345340 via cif-deposit CGI script. |
4345340.cif |
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Users of the data should acknowledge the original authors of the
structural data.