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Information card for entry 2021424
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| Coordinates | 2021424.cif |
|---|---|
| Structure factors | 2021424.hkl |
| Original IUCr paper | HTML |
| Chemical name | Chloridocyanidohydrido(1,1,3,3,5,5,7,7-octaphenyl-1,3λ^5^,5λ^4^,7-tetraphospha-κ^2^<i>P</i>^1^,<i>P</i>^7^-hept-3-en-4-yl)iridium(III) acetonitrile monosolvate |
|---|---|
| Formula | C54 H48 Cl Ir N2 P4 |
| Calculated formula | C54 H48 Cl Ir N2 P4 |
| SMILES | [IrH]12([P](CP(=C2[P+](C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(Cl)C#N.N#CC |
| Title of publication | Crystal structures of two PCN pincer iridium complexes and one PCP pincer carbodiphosphorane iridium intermediate: substitution of one phosphine moiety of a carbodiphosphorane by an organic azide |
| Authors of publication | Partl, Gabriel Julian; Nussbaumer, Felix; Schuh, Walter; Kopacka, Holger; Wurst, Klaus; Peringer, Paul |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 1 |
| Pages of publication | 75 |
| a | 18.3264 ± 0.0003 Å |
| b | 13.6459 ± 0.0002 Å |
| c | 19.301 ± 0.0004 Å |
| α | 90° |
| β | 101.803 ± 0.001° |
| γ | 90° |
| Cell volume | 4724.74 ± 0.14 Å3 |
| Cell temperature | 233 ± 2 K |
| Ambient diffraction temperature | 233 ± 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 | 0.0671 |
| Residual factor for significantly intense reflections | 0.0399 |
| Weighted residual factors for significantly intense reflections | 0.0643 |
| Weighted residual factors for all reflections included in the refinement | 0.069 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 212654 (current) | 2018-12-19 | cif/ hkl/ Adding structures of 2021424, 2021425, 2021426 via cif-deposit CGI script. |
2021424.cif 2021424.hkl |
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