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Information card for entry 4075100
Preview
| Coordinates | 4075100.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H39 Cl Ir N P2 |
|---|---|
| Calculated formula | C16 H39 Cl Ir N P2 |
| SMILES | [IrH2]12(Cl)[P](CC[NH]2CC[P]1(C(C)C)C(C)C)(C(C)C)C(C)C |
| Title of publication | A Family of Active Iridium Catalysts for Transfer Hydrogenation of Ketones |
| Authors of publication | Clarke, Zaheer E.; Maragh, Paul T.; Dasgupta, Tara P.; Gusev, Dmitry G.; Lough, Alan J.; Abdur-Rashid, Kamaluddin |
| Journal of publication | Organometallics |
| Year of publication | 2006 |
| Journal volume | 25 |
| Journal issue | 17 |
| Pages of publication | 4113 |
| a | 11.39 ± 0.0002 Å |
| b | 13.595 ± 0.0002 Å |
| c | 14.5 ± 0.0003 Å |
| α | 90° |
| β | 102.357 ± 0.0008° |
| γ | 90° |
| Cell volume | 2193.27 ± 0.07 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0417 |
| Residual factor for significantly intense reflections | 0.0361 |
| Weighted residual factors for significantly intense reflections | 0.0891 |
| Weighted residual factors for all reflections included in the refinement | 0.093 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 209531 (current) | 2018-08-10 | cif/4/ Removing duplicate rows from the ATOM_TYPE loop in entries 4027882, 4063366, 4072663, 4072770, 4072771, 4074460, 4075100, 4076241, 4076242, 4076244, 4077512, 4080938, 4081765, 4082054, 4082696, 4084845, 4101406, 4101407, 4101408, 4107704, 4108487, 4109677. |
4075100.cif |
| 178640 | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/51. |
4075100.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4075100.cif |
| 49071 | 2012-03-27 | ../uploads/cif-deposit/cod/cif Adding structures of 4075100 via cif-deposit CGI script. |
4075100.cif |
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Users of the data should acknowledge the original authors of the
structural data.