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Information card for entry 7043934
Preview
| Coordinates | 7043934.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C45 H33 F5 Ir N3 S2 |
|---|---|
| Calculated formula | C45 H33 F5 Ir N3 S2 |
| SMILES | [Ir]12([n]3c4ccccc4sc3c3c1cccc3)([n]1c3c(sc1c1c2cccc1)cccc3)(C#[N]c1c(cccc1C(C)C)C(C)C)c1c(F)c(F)c(F)c(F)c1F |
| Title of publication | Room temperature transmetallation from tris(pentafluorophenyl)borane to cyclometallated iridium(III) |
| Authors of publication | Maity, Ayan; Kölsch, Jonas; Na, Hanah; Teets, Thomas S. |
| Journal of publication | Dalton Trans. |
| Year of publication | 2017 |
| a | 19.6492 ± 0.0018 Å |
| b | 18.2345 ± 0.0016 Å |
| c | 21.09 ± 0.0019 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 7556.4 ± 1.2 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0605 |
| Residual factor for significantly intense reflections | 0.0532 |
| Weighted residual factors for significantly intense reflections | 0.1116 |
| Weighted residual factors for all reflections included in the refinement | 0.114 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.222 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199656 (current) | 2017-08-09 | cif/ Adding structures of 7043933, 7043934, 7043935 via cif-deposit CGI script. |
7043934.cif |
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Users of the data should acknowledge the original authors of the
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