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Information card for entry 7039998
Preview
| Coordinates | 7039998.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H34 B10 Cl2 N2 Ru |
|---|---|
| Calculated formula | C18 H34 B10 Cl2 N2 Ru |
| SMILES | [Ru]12345(Cl)(Cl)(=C6N(CC[C]789%10[CH]%11%12%13[BH]%14%15%16[BH]%177%11[BH]7%11%14[BH]%14%18%19[BH]%20%167[BH]7%12%15[BH]%12%14%20[BH]8%137[BH]9%18%12[BH]%10%17%11%19)C=CN6C)[c]6([cH]3[cH]4[c]5([cH]2[cH]16)C)C(C)C |
| Title of publication | Chelating N-heterocyclic carbene-carboranes offer flexible ligand coordination to Ir(III), Rh(III) and Ru(II): effect of ligand cyclometallation in catalytic transfer hydrogenation. |
| Authors of publication | Holmes, Jordan; Pask, Christopher M.; Willans, Charlotte E. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2016 |
| Journal volume | 45 |
| Journal issue | 40 |
| Pages of publication | 15818 - 15827 |
| a | 11.8583 ± 0.0003 Å |
| b | 19.1551 ± 0.0004 Å |
| c | 12.2719 ± 0.0003 Å |
| α | 90° |
| β | 112.782 ± 0.003° |
| γ | 90° |
| Cell volume | 2570.06 ± 0.12 Å3 |
| Cell temperature | 119.99 ± 0.12 K |
| Ambient diffraction temperature | 119.99 ± 0.12 K |
| Number of distinct elements | 6 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | I 1 a 1 |
| Hall space group symbol | I -2ya |
| Residual factor for all reflections | 0.0516 |
| Residual factor for significantly intense reflections | 0.0507 |
| Weighted residual factors for significantly intense reflections | 0.1245 |
| Weighted residual factors for all reflections included in the refinement | 0.1258 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 188208 (current) | 2016-11-08 | cif/ Updating files of 7039998, 7039999, 7040000, 7040001, 7040002, 7040003, 7040004, 7040005 Original log message: Adding full bibliography for 7039998--7040005.cif. |
7039998.cif |
| 184598 | 2016-07-22 | cif/ Adding structures of 7039998, 7039999, 7040000, 7040001, 7040002, 7040003, 7040004, 7040005 via cif-deposit CGI script. |
7039998.cif |
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Users of the data should acknowledge the original authors of the
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