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Information card for entry 4079821
Preview
| Coordinates | 4079821.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C29 H28 F7 Ir N6 O3 S |
|---|---|
| Calculated formula | C29 H28 F7 Ir N6 O3 S |
| SMILES | [Ir]12([n]3n(ccc3)c3c(F)cc(F)cc13)([n]1n(c3c2cc(F)cc3F)ccc1)(C#[N]C(C)(C)C)C#[N]C(C)(C)C.C(F)(F)(F)S(=O)(=O)[O-] |
| Title of publication | Extreme Tuning of Redox and Optical Properties of Cationic Cyclometalated Iridium(III) Isocyanide Complexes |
| Authors of publication | Shavaleev, Nail M.; Monti, Filippo; Scopelliti, Rosario; Baschieri, Andrea; Sambri, Letizia; Armaroli, Nicola; Grätzel, Michael; Nazeeruddin, Mohammad K. |
| Journal of publication | Organometallics |
| Year of publication | 2013 |
| Journal volume | 32 |
| Journal issue | 2 |
| Pages of publication | 460 |
| a | 9.7683 ± 0.0019 Å |
| b | 16.1528 ± 0.0019 Å |
| c | 21.538 ± 0.004 Å |
| α | 90° |
| β | 98.796 ± 0.014° |
| γ | 90° |
| Cell volume | 3358.4 ± 1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0519 |
| Residual factor for significantly intense reflections | 0.0317 |
| Weighted residual factors for significantly intense reflections | 0.0632 |
| Weighted residual factors for all reflections included in the refinement | 0.0722 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.112 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178687 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/98. |
4079821.cif |
| 107967 | 2014-03-25 | cif/4 Changing the � entity to the proper non-English character for many entries in subdir 4 |
4079821.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4079821.cif |
| 74075 | 2013-02-21 | cif/ Adding structures of 4079821, 4079822 via cif-deposit CGI script. |
4079821.cif |
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