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Information card for entry 4070763
Preview
| Coordinates | 4070763.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C49 H51 B F4 Ir N2 O2 P S |
|---|---|
| Calculated formula | C49 H51 B F4 Ir N2 O2 P S |
| SMILES | [c]12([c]3([c]4([c]5([c]1(C)[Ir]12345(N([C@H](c2ccccc2)[C@@H](c2ccccc2)[NH2]1)S(=O)(=O)c1ccc(cc1)C)[P](c1ccccc1)(c1ccccc1)c1ccccc1)C)C)C)C.[B](F)(F)(F)[F-].[c]12([c]3([c]4([c]5([c]1(C)[Ir]12345(N([C@@H](c2ccccc2)[C@H](c2ccccc2)[NH2]1)S(=O)(=O)c1ccc(cc1)C)[P](c1ccccc1)(c1ccccc1)c1ccccc1)C)C)C)C.[B](F)(F)(F)[F-] |
| 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 | 36.864 ± 0.003 Å |
| b | 14.3073 ± 0.0013 Å |
| c | 19.1093 ± 0.0016 Å |
| α | 90° |
| β | 94.217 ± 0.005° |
| γ | 90° |
| Cell volume | 10051.4 ± 1.5 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 297 ± 2 K |
| Number of distinct elements | 9 |
| 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 | 0.1997 |
| Residual factor for significantly intense reflections | 0.1268 |
| Weighted residual factors for significantly intense reflections | 0.3314 |
| Weighted residual factors for all reflections included in the refinement | 0.3654 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| 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. |
4070763.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4070763.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4070763.cif |
| 42680 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4070760, 4070761, 4070762, 4070763, 4070764, 4070765 via cif-deposit CGI script. |
4070763.cif |
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Users of the data should acknowledge the original authors of the
structural data.