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Information card for entry 7040003
Preview
| Coordinates | 7040003.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H39 B10 Ir N2 |
|---|---|
| Calculated formula | C21 H39 B10 Ir N2 |
| SMILES | [Ir]123456([c]7([c]4([c]5([c]2([c]17C)C)C)C)C)CC(N1C=3N(CC[C]2345[B]7896[BH]6%10%11[BH]%12%13%14[BH]%153([BH]3%16%12[BH]%125%15[CH]527[BH]29%10[BH]3%125[BH]%11%14%162)[BH]486%13)C=C1)(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 | 11.1388 ± 0.0004 Å |
| b | 18.2073 ± 0.0006 Å |
| c | 13.5279 ± 0.0005 Å |
| α | 90° |
| β | 110.343 ± 0.004° |
| γ | 90° |
| Cell volume | 2572.44 ± 0.17 Å3 |
| Cell temperature | 120.01 ± 0.1 K |
| Ambient diffraction temperature | 120.01 ± 0.1 K |
| Number of distinct elements | 5 |
| 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 | 0.0485 |
| Residual factor for significantly intense reflections | 0.0329 |
| Weighted residual factors for significantly intense reflections | 0.0539 |
| Weighted residual factors for all reflections included in the refinement | 0.0577 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| 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 |
|---|---|---|---|
| 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. |
7040003.cif |
| 184598 | 2016-07-22 | cif/ Adding structures of 7039998, 7039999, 7040000, 7040001, 7040002, 7040003, 7040004, 7040005 via cif-deposit CGI script. |
7040003.cif |
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Users of the data should acknowledge the original authors of the
structural data.