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Information card for entry 2021426
Preview
| Coordinates | 2021426.cif |
|---|---|
| Structure factors | 2021426.hkl |
| Original IUCr paper | HTML |
| Chemical name | {4-[3-(4-Chlorophenyl)triazenido-κ<i>N</i>^3^]-1,1,3,3-tetraphenyl-1,3λ^5^-diphospha-κ<i>P</i>^1^-but-2-en-4-yl}cyanido[methylenebis(diphenylphosphine)-κ^2^<i>P</i>,<i>P</i>']iridium(III) methanol disolvate |
|---|---|
| Formula | C60 H56 Cl Ir N4 O2 P4 |
| Calculated formula | C60 H56 Cl Ir N4 O2 P4 |
| SMILES | [Ir]123([P](C=P(C3N=NN2c2ccc(Cl)cc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)([P](C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)C#N.OC.OC |
| 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 | 11.1683 ± 0.0001 Å |
| b | 12.7805 ± 0.0002 Å |
| c | 20.0591 ± 0.0003 Å |
| α | 98.475 ± 0.001° |
| β | 93.122 ± 0.001° |
| γ | 109.336 ± 0.001° |
| Cell volume | 2655.76 ± 0.07 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.025 |
| Residual factor for significantly intense reflections | 0.0228 |
| Weighted residual factors for significantly intense reflections | 0.0546 |
| Weighted residual factors for all reflections included in the refinement | 0.0556 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| 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. |
2021426.cif 2021426.hkl |
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