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Information card for entry 4087176
Preview
| Coordinates | 4087176.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C82 H104 N4 O4 U2 |
|---|---|
| Calculated formula | C82 H104 N4 O4 U2 |
| SMILES | [c]1([c]2([c]3([c]4([c]51C)C)C)C)(C)[U]234516789%10([c]2([c]7([c]8([c]9([c]2%10C)C)C)C)C)[n]2ccccc2C2=C[C@@H]3[C@@H]([C@H](N12)[C@H]1N2[U]45789%10%11%12%13([c]%14([c]5([c]7([c]8([c]9%14C)C)C)C)C)([c]5([c]%10([c]%11([c]%12([c]5%13C)C)C)C)C)[n]5ccccc5C2=C[C@@H]3[C@@H]1CC(=C(O4)OC)C)CC(=C(O6)OC)C.c1ccccc1.c1ccccc1.[c]1([c]2([c]3([c]4([c]51C)C)C)C)(C)[U]234516789%10([c]2([c]7([c]8([c]9([c]2%10C)C)C)C)C)[n]2ccccc2C2=C[C@H]3[C@H]([C@@H](N12)[C@@H]1N2[U]45789%10%11%12%13([c]%14([c]5([c]7([c]8([c]9%14C)C)C)C)C)([c]5([c]%10([c]%11([c]%12([c]5%13C)C)C)C)C)[n]5ccccc5C2=C[C@H]3[C@H]1CC(=C(O4)OC)C)CC(=C(O6)OC)C.c1ccccc1.c1ccccc1 |
| Title of publication | Small-Molecule Activation Mediated by a Uranium Bipyridyl Metallocene |
| Authors of publication | Zhang, Lei; Zhang, Congcong; Hou, Guohua; Zi, Guofu; Walter, Marc D. |
| Journal of publication | Organometallics |
| Year of publication | 2017 |
| a | 11.7962 ± 0.0003 Å |
| b | 16.9274 ± 0.0005 Å |
| c | 36.1586 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 7220.1 ± 0.4 Å3 |
| Cell temperature | 100 ± 0.2 K |
| Ambient diffraction temperature | 100 ± 0.2 K |
| Number of distinct elements | 5 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0968 |
| Residual factor for significantly intense reflections | 0.0435 |
| Weighted residual factors for significantly intense reflections | 0.0635 |
| Weighted residual factors for all reflections included in the refinement | 0.0789 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 194171 (current) | 2017-03-11 | cif/ Adding structures of 4087175, 4087176, 4087177 via cif-deposit CGI script. |
4087176.cif |
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Users of the data should acknowledge the original authors of the
structural data.