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Information card for entry 4070760
Preview
| Coordinates | 4070760.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C31 H35 Ir N2 O2 S |
|---|---|
| Calculated formula | C31 H35 Ir N2 O2 S |
| SMILES | [Ir]12345(N(S(=O)(=O)c6ccc(cc6)C)[C@H]([C@@H](N1)c1ccccc1)c1ccccc1)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.[Ir]12345(N(S(=O)(=O)c6ccc(cc6)C)[C@@H]([C@H](N1)c1ccccc1)c1ccccc1)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C |
| 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 | 15.6216 ± 0.0012 Å |
| b | 17.8559 ± 0.0016 Å |
| c | 20.3673 ± 0.0016 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5681.2 ± 0.8 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 297 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0768 |
| Residual factor for significantly intense reflections | 0.0402 |
| Weighted residual factors for significantly intense reflections | 0.0835 |
| Weighted residual factors for all reflections included in the refinement | 0.1096 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.259 |
| 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. |
4070760.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4070760.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4070760.cif |
| 42680 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4070760, 4070761, 4070762, 4070763, 4070764, 4070765 via cif-deposit CGI script. |
4070760.cif |
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Users of the data should acknowledge the original authors of the
structural data.