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Information card for entry 1545549
Preview
| Coordinates | 1545549.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C61 H48 N8 S9 U2 |
|---|---|
| Calculated formula | C61 H48 N8 S9 U2 |
| SMILES | [U]123456([S]7[U]89%10%11(SC7=[S]1)(SC(=S)S8)n1c7ccc1C=[N]%10c1c8cc%10c([N]4=Cc4n3c(cc4)C(c3n5c(C=[N]6c4cccc5c4cc4c([N]%11=Cc6n9c(cc6)C7(CC)CC)cccc4c5)cc3)(CC)CC)cccc%10cc8ccc1)SC(=S)S2 |
| Title of publication | Multi-electron reduction of sulfur and carbon disulfide using binuclear uranium(iii) borohydride complexes |
| Authors of publication | Arnold, Polly L.; Stevens, Charlotte J.; Bell, Nicola L.; Lord, Rianne M.; Goldberg, Jonathan M.; Nichol, Gary S.; Love, Jason B. |
| Journal of publication | Chem. Sci. |
| Year of publication | 2017 |
| Journal volume | 8 |
| Journal issue | 5 |
| Pages of publication | 3609 |
| a | 28.579 ± 0.008 Å |
| b | 28.912 ± 0.008 Å |
| c | 33.323 ± 0.008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 27534 ± 13 Å3 |
| Cell temperature | 125 ± 2 K |
| Ambient diffraction temperature | 125 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.1886 |
| Residual factor for significantly intense reflections | 0.1684 |
| Weighted residual factors for significantly intense reflections | 0.4167 |
| Weighted residual factors for all reflections included in the refinement | 0.4471 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.456 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 214153 (current) | 2019-03-18 | cif/1 Fixing Z values and formulae |
1545549.cif |
| 196334 | 2017-05-06 | cif/ Updating files of 1545549, 1545550, 1545551, 1545552, 1545553 Original log message: Adding full bibliography for 1545549--1545553.cif. |
1545549.cif |
| 194176 | 2017-03-11 | cif/ Adding structures of 1545549, 1545550, 1545551, 1545552, 1545553 via cif-deposit CGI script. |
1545549.cif |
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Users of the data should acknowledge the original authors of the
structural data.