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Information card for entry 7706265
Preview
| Coordinates | 7706265.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | [(1-Methyl-1H-imidazole-κN3)(1-benzyl-2-methyl-3-oxo-κO-pyridine-4(1H)- thionato-κS)(η5-1,2,3,4,5-pentamethylcyclopentadienyl)iridium(III)] hexafluorophosphate |
|---|---|
| Formula | C27 H33 F6 Ir N3 O P S |
| Calculated formula | C27 H33 F6 Ir N3 O P S |
| SMILES | [Ir]12345([S]=C6C(O1)=C(N(C=C6)Cc1ccccc1)C)([n]1ccn(c1)C)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | Introducing <i>N</i>-, <i>P</i>-, and <i>S</i>-donor leaving groups: an investigation of the chemical and biological properties of ruthenium, rhodium and iridium thiopyridone piano stool complexes. |
| Authors of publication | Harringer, Sophia; Wernitznig, Debora; Gajic, Natalie; Diridl, Andreas; Wenisch, Dominik; Hejl, Michaela; Jakupec, Michael A.; Theiner, Sarah; Koellensperger, Gunda; Kandioller, Wolfgang; Keppler, Bernhard K. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2020 |
| Journal volume | 49 |
| Journal issue | 44 |
| Pages of publication | 15693 - 15711 |
| a | 9.802 ± 0.0005 Å |
| b | 12.3228 ± 0.0006 Å |
| c | 13.9774 ± 0.0007 Å |
| α | 68.0585 ± 0.0016° |
| β | 81.3239 ± 0.0017° |
| γ | 69.4402 ± 0.0017° |
| Cell volume | 1465.89 ± 0.13 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0395 |
| Residual factor for significantly intense reflections | 0.0306 |
| Weighted residual factors for significantly intense reflections | 0.0591 |
| Weighted residual factors for all reflections included in the refinement | 0.063 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 260512 (current) | 2021-01-05 | cif/ Adding structures of 7706259, 7706260, 7706261, 7706262, 7706263, 7706264, 7706265, 7706266, 7706267, 7706268, 7706269, 7706270 via cif-deposit CGI script. |
7706265.cif |
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