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Information card for entry 4086954
Preview
| Coordinates | 4086954.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C53.5 H104 Ir2 N4 P4 |
|---|---|
| Calculated formula | C53.5 H104 Ir2 N4 P4 |
| Title of publication | Formation of Dinuclear Iridium Complexes by NHC-Supported C–H Bond Activation |
| Authors of publication | Esteruelas, Miguel A.; López, Ana M.; Oñate, Enrique; San-Torcuato, Ainhoa; Tsai, Jui-Yi; Xia, Chuanjun |
| Journal of publication | Organometallics |
| Year of publication | 2017 |
| Journal volume | 36 |
| Journal issue | 3 |
| Pages of publication | 699 |
| a | 12.671 ± 0.002 Å |
| b | 13.823 ± 0.002 Å |
| c | 19.54 ± 0.005 Å |
| α | 107.101 ± 0.003° |
| β | 94.717 ± 0.003° |
| γ | 113.622 ± 0.002° |
| Cell volume | 2917.8 ± 1 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0571 |
| Residual factor for significantly intense reflections | 0.0366 |
| Weighted residual factors for significantly intense reflections | 0.0725 |
| Weighted residual factors for all reflections included in the refinement | 0.0804 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.98 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
4086954.cif |
| 193619 | 2017-03-04 | cif/ Updating files of 4086954, 4086955, 4086956, 4086957 Original log message: Adding full bibliography for 4086954--4086957.cif. |
4086954.cif |
| 191129 | 2017-01-31 | cif/ Adding structures of 4086954, 4086955, 4086956, 4086957 via cif-deposit CGI script. |
4086954.cif |
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Users of the data should acknowledge the original authors of the
structural data.