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Information card for entry 1556696
Preview
| Coordinates | 1556696.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C56 H53 B Br Ir O3 P4 |
|---|---|
| Calculated formula | C56 H53 B Br Ir O3 P4 |
| SMILES | [Ir]12([P](c3ccccc3)(c3ccccc3)C[P+](c3ccccc3)(c3ccccc3)[BH]2[P+](C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])C#[O].[Br-].O1CCCC1 |
| Title of publication | Comparing the Acidity of (R3P)2BH-Based Donor Groups in Iridium Pincer Complexes |
| Authors of publication | Maser, L.; Schneider, C.; Alig, L.; Langer, R. |
| Journal of publication | Inorganics |
| Year of publication | 2019 |
| Journal volume | 7 |
| Pages of publication | 61 |
| a | 40.6382 ± 0.0015 Å |
| b | 12.2295 ± 0.0005 Å |
| c | 24.2274 ± 0.0009 Å |
| α | 90° |
| β | 125.09 ± 0.001° |
| γ | 90° |
| Cell volume | 9852.3 ± 0.7 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0354 |
| Residual factor for significantly intense reflections | 0.0277 |
| Weighted residual factors for significantly intense reflections | 0.0695 |
| Weighted residual factors for all reflections included in the refinement | 0.0728 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 245432 (current) | 2019-12-20 | cif/ Adding structures of 1556696 via cif-deposit CGI script. |
1556696.cif |
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