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Information card for entry 4118380
Preview
| Coordinates | 4118380.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | CS-10084 |
|---|---|
| Chemical name | hartwig09 |
| Formula | C100 H136 Cl F6 Ir N2 O10 P2 |
| Calculated formula | C100 H136 Cl F6 Ir N2 O10 P2 |
| SMILES | C(=O)(c1ccc(cc1)C(F)(F)F)N[IrH]1([NH2]C(=O)c2ccc(cc2)C(F)(F)F)([P](c2cc(c(c(c2)C(C)(C)C)OC)C(C)(C)C)(c2cc(c(c(c2)C(C)(C)C)OC)C(C)(C)C)c2ccc3c(c2c2c4c(ccc2[P]1(c1cc(c(c(c1)C(C)(C)C)OC)C(C)(C)C)c1cc(c(c(c1)C(C)(C)C)OC)C(C)(C)C)OCO4)OCO3)Cl.CCCCC.CCCCC |
| Title of publication | Iridium-Catalyzed Intermolecular Hydroamination of Unactivated Aliphatic Alkenes with Amides and Sulfonamides |
| Authors of publication | Christo S. Sevov; Jianrong (Steve) Zhou; John F. Hartwig |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2012 |
| Journal volume | 134 |
| Pages of publication | 11960 - 11963 |
| a | 13.9419 ± 0.0008 Å |
| b | 22.1802 ± 0.0012 Å |
| c | 31.5865 ± 0.0013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 9767.6 ± 0.9 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0736 |
| Residual factor for significantly intense reflections | 0.057 |
| Weighted residual factors for significantly intense reflections | 0.1076 |
| Weighted residual factors for all reflections included in the refinement | 0.1141 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 204147 (current) | 2017-12-11 | cif/ Correcting the '_space_group.centring_type' data item enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5887. |
4118380.cif |
| 178954 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/83. |
4118380.cif |
| 75905 | 2013-03-13 | cif/ Adding structures of 4118380 via cif-deposit CGI script. |
4118380.cif |
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Users of the data should acknowledge the original authors of the
structural data.