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Information card for entry 7040000
Preview
| Coordinates | 7040000.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H29 Cl2 Ir N2 |
|---|---|
| Calculated formula | C22 H29 Cl2 Ir N2 |
| SMILES | [Ir]1234(Cl)(Cl)(=C5N(C)C=CN5CCc5ccccc5)[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 | 15.3524 ± 0.0004 Å |
| b | 8.793 ± 0.0002 Å |
| c | 32.4934 ± 0.0011 Å |
| α | 90° |
| β | 96.328 ± 0.003° |
| γ | 90° |
| Cell volume | 4359.7 ± 0.2 Å3 |
| Cell temperature | 120.01 ± 0.1 K |
| Ambient diffraction temperature | 120.01 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0567 |
| Residual factor for significantly intense reflections | 0.0435 |
| Weighted residual factors for significantly intense reflections | 0.0929 |
| Weighted residual factors for all reflections included in the refinement | 0.1015 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| 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. |
7040000.cif |
| 184598 | 2016-07-22 | cif/ Adding structures of 7039998, 7039999, 7040000, 7040001, 7040002, 7040003, 7040004, 7040005 via cif-deposit CGI script. |
7040000.cif |
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Users of the data should acknowledge the original authors of the
structural data.