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Information card for entry 7045339
Preview
| Coordinates | 7045339.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C96 H76 Cl4 F10 Ir2 N6 O2 |
|---|---|
| Calculated formula | C95.9 H75.8 Cl4 F10 Ir2 N6 O2 |
| Title of publication | Sky-blue emitting bridged diiridium complexes: beneficial effects of intramolecular π‒π stacking |
| Authors of publication | Congrave, Daniel G.; Hsu, Yu-Ting; Batsanov, Andrei S.; Beeby, Andrew; Bryce, Martin R. |
| Journal of publication | Dalton Transactions |
| Year of publication | 2018 |
| a | 12.831 ± 0.0008 Å |
| b | 13.3678 ± 0.0008 Å |
| c | 27.8367 ± 0.0016 Å |
| α | 101.881 ± 0.0019° |
| β | 93.1589 ± 0.0019° |
| γ | 109.745 ± 0.0019° |
| Cell volume | 4357.2 ± 0.5 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 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 | 0.0861 |
| Residual factor for significantly intense reflections | 0.0624 |
| Weighted residual factors for significantly intense reflections | 0.1269 |
| Weighted residual factors for all reflections included in the refinement | 0.135 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.283 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 205481 (current) | 2018-01-23 | cif/ Adding structures of 7045336, 7045337, 7045338, 7045339, 7045340, 7045341, 7045342 via cif-deposit CGI script. |
7045339.cif |
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Users of the data should acknowledge the original authors of the
structural data.