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Information card for entry 7221982
Preview
| Coordinates | 7221982.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C43 H34 Ir N3 O5 |
|---|---|
| Calculated formula | C43 H34 Ir N3 O5 |
| SMILES | c12ccccc1c1cccc[n]1[Ir]132(c2ccccc2c2cccc[n]12)[N](c1cccc2ccccc12)=Cc1c(ccc2c(cc(=O)oc12)C)O3.O.O |
| Title of publication | Heteroleptic Iridium (III) complexes bearing coumarine moiety: an experimental and theoretical investigation† |
| Authors of publication | Maity, Amit; Sarkar, Rupa; Rajak, Kajal Krishna |
| Journal of publication | RSC Adv. |
| Year of publication | 2015 |
| a | 39.0382 ± 0.0014 Å |
| b | 9.2229 ± 0.0003 Å |
| c | 20.9573 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 7545.6 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.1036 |
| Residual factor for significantly intense reflections | 0.0659 |
| Weighted residual factors for significantly intense reflections | 0.1532 |
| Weighted residual factors for all reflections included in the refinement | 0.1753 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 153913 (current) | 2015-09-03 | cif/ Adding structures of 7221982 via cif-deposit CGI script. |
7221982.cif |
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