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Information card for entry 4080930
Preview
| Coordinates | 4080930.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H30 F6 Ir N P2 |
|---|---|
| Calculated formula | C27 H30 F6 Ir N P2 |
| SMILES | [Ir]1234([P](c5c(C[NH2]1)cccc5)(c1ccccc1)c1ccccc1)[CH]1=[CH]2CC[CH]3=[CH]4CC1.[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | Primary Amine Functionalized N-Heterocyclic Carbene Complexes of Iridium: Synthesis, Structure, and Catalysis |
| Authors of publication | O, Wylie W. N.; Lough, Alan J.; Morris, Robert H. |
| Journal of publication | Organometallics |
| Year of publication | 2013 |
| Journal volume | 32 |
| Journal issue | 14 |
| Pages of publication | 3808 |
| a | 10.0278 ± 0.0006 Å |
| b | 11.2097 ± 0.0008 Å |
| c | 13.6893 ± 0.001 Å |
| α | 105.988 ± 0.003° |
| β | 104.585 ± 0.004° |
| γ | 108.488 ± 0.004° |
| Cell volume | 1302.24 ± 0.17 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 1 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1033 |
| Residual factor for significantly intense reflections | 0.0561 |
| Weighted residual factors for significantly intense reflections | 0.1062 |
| Weighted residual factors for all reflections included in the refinement | 0.1267 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301831 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure. |
4080930.cif |
| 178698 | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/09. |
4080930.cif |
| 87953 | 2013-08-27 | cif/ Adding structures of 4080929, 4080930, 4080931 via cif-deposit CGI script. |
4080930.cif |
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Users of the data should acknowledge the original authors of the
structural data.