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Information card for entry 4088447
Preview
| Coordinates | 4088447.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C36 H41 Cl5 N4 O6 Ru2 |
|---|---|
| Calculated formula | C36 H41 Cl5 N4 O6 Ru2 |
| SMILES | [Ru]12345[Ru]6([O]=C(O1)C)([n]1c7[n]2c(ccc7ccc1C=[N]6c1c(cc(cc1C)C)C)C=[N]5c1c(C)cc(cc1C)C)(OC(=[O]4)C)[O]=C(O3)C.[Cl-].ClCCl.ClCCl |
| Title of publication | Acceptorless Dehydrogenation of Alcohols on a Diruthenium(II,II) Platform |
| Authors of publication | Dutta, Indranil; Sarbajna, Abir; Pandey, Pragati; Rahaman, S. M. Wahidur; Singh, Kuldeep; Bera, Jitendra K. |
| Journal of publication | Organometallics |
| Year of publication | 2016 |
| Journal volume | 35 |
| Journal issue | 10 |
| Pages of publication | 1505 |
| a | 12.967 ± 0.0006 Å |
| b | 17.4964 ± 0.0009 Å |
| c | 20.0058 ± 0.001 Å |
| α | 70.835 ± 0.001° |
| β | 78.576 ± 0.001° |
| γ | 75.975 ± 0.001° |
| Cell volume | 4124.5 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.094 |
| Residual factor for significantly intense reflections | 0.0667 |
| Weighted residual factors for significantly intense reflections | 0.1802 |
| Weighted residual factors for all reflections included in the refinement | 0.2007 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.094 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301831 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure. |
4088447.cif |
| 253039 | 2020-06-09 | Fixing Z values and formulae |
4088447.cif |
| 237581 | 2019-11-24 | cif/ Adding structures of 4088447 via cif-deposit CGI script. |
4088447.cif |
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Users of the data should acknowledge the original authors of the
structural data.