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Information card for entry 4085122
Preview
| Coordinates | 4085122.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C31 H24 Cl Ir N4 S2 |
|---|---|
| Calculated formula | C31 H24 Cl Ir N4 S2 |
| SMILES | c12ccccc1sc1c3ccccc3[Ir]3(c4c(c5[n]3c3ccccc3s5)cccc4)([n]21)([n]1c(C)cc(C)[nH]1)Cl |
| Title of publication | Fluoride Complexes of Cyclometalated Iridium(III) |
| Authors of publication | Maity, Ayan; Stanek, Robert J.; Anderson, Bryce L.; Zeller, Matthias; Hunter, Allen D.; Moore, Curtis E.; Rheingold, Arnold L.; Gray, Thomas G. |
| Journal of publication | Organometallics |
| Year of publication | 2015 |
| Journal volume | 34 |
| Journal issue | 1 |
| Pages of publication | 109 |
| a | 10.399 ± 0.006 Å |
| b | 16.928 ± 0.009 Å |
| c | 15.294 ± 0.008 Å |
| α | 90° |
| β | 94.013 ± 0.007° |
| γ | 90° |
| Cell volume | 2686 ± 3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1007 |
| Residual factor for significantly intense reflections | 0.0643 |
| Weighted residual factors for significantly intense reflections | 0.1436 |
| Weighted residual factors for all reflections included in the refinement | 0.1629 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178740 (current) | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/51. |
4085122.cif |
| 130815 | 2015-02-04 | cif/ Updating files of 4085120, 4085121, 4085122, 4085123, 4085124 Original log message: Adding full bibliography for 4085120--4085124.cif. |
4085122.cif |
| 129250 | 2014-12-30 | cif/ Adding structures of 4085120, 4085121, 4085122, 4085123, 4085124 via cif-deposit CGI script. |
4085122.cif |
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Users of the data should acknowledge the original authors of the
structural data.