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Information card for entry 7039999
Preview
| Coordinates | 7039999.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H42 B10 Cl2 Ir N2 |
|---|---|
| Calculated formula | C18 H35 B10 Cl2 Ir N2 |
| SMILES | [Ir]1234(Cl)(Cl)(=C5N(C=CN5CC[C]5678[CH]9%10%11[BH]%12%135[BH]5%149[BH]9%15%10[BH]%106%11[BH]6%11%15[BH]%15%149[BH]9%135[BH]57%12[BH]8%106[BH]%11%1595)C)[c]5([c]1([c]2([c]3([c]45C)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 | 35.0294 ± 0.0011 Å |
| b | 35.0294 ± 0.0011 Å |
| c | 13.0675 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 13886.4 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 169 |
| Hermann-Mauguin space group symbol | P 61 |
| Hall space group symbol | P 61 |
| Residual factor for all reflections | 0.0753 |
| Residual factor for significantly intense reflections | 0.0666 |
| Weighted residual factors for significantly intense reflections | 0.1493 |
| Weighted residual factors for all reflections included in the refinement | 0.1544 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| 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. |
7039999.cif |
| 184598 | 2016-07-22 | cif/ Adding structures of 7039998, 7039999, 7040000, 7040001, 7040002, 7040003, 7040004, 7040005 via cif-deposit CGI script. |
7039999.cif |
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Users of the data should acknowledge the original authors of the
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