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Information card for entry 4070765
Preview
| Coordinates | 4070765.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C33 H42 B F4 Ir N4 O2 S |
|---|---|
| Calculated formula | C33 H42 B F4 Ir N4 O2 S |
| SMILES | [c]12([c]3([c]4([c]5([c]1(C)[Ir]12345([NH2][C@@H](c2ccccc2)[C@H](c2ccccc2)N1S(=O)(=O)c1ccc(cc1)C)[NH3])C)C)C)C.[B](F)(F)(F)[F-].CC#N.[c]12([c]3([c]4([c]5([c]1(C)[Ir]12345([NH2][C@H](c2ccccc2)[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(cc1)C)[NH3])C)C)C)C.[B](F)(F)(F)[F-].CC#N |
| Title of publication | Lewis Base Adducts Derived from Transfer Hydrogenation Catalysts: Scope and Selectivity |
| Authors of publication | Heiden, Zachariah M.; Gorecki, Bradford J.; Rauchfuss, Thomas B. |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 7 |
| Pages of publication | 1542 |
| a | 10.73 ± 0.0004 Å |
| b | 10.8762 ± 0.0004 Å |
| c | 15.795 ± 0.0006 Å |
| α | 94.397 ± 0.002° |
| β | 97.846 ± 0.002° |
| γ | 105.071 ± 0.002° |
| Cell volume | 1751.08 ± 0.12 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 297 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0431 |
| Residual factor for significantly intense reflections | 0.0318 |
| Weighted residual factors for significantly intense reflections | 0.0636 |
| Weighted residual factors for all reflections included in the refinement | 0.0679 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4070765.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4070765.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4070765.cif |
| 42680 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4070760, 4070761, 4070762, 4070763, 4070764, 4070765 via cif-deposit CGI script. |
4070765.cif |
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Users of the data should acknowledge the original authors of the
structural data.