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Information card for entry 7706259
Preview
| Coordinates | 7706259.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Bis[((1-benzyl-2-methyl-3-(oxo-κO)-pyridine-4(1H)- thionato-κS)(η6-p-cymene) ruthenium(II)) iodide] |
|---|---|
| Formula | C47 H56 I2 N2 O3 Ru2 S2 |
| Calculated formula | C47 H56 I2 N2 O3 Ru2 S2 |
| SMILES | [I-].[I-].[Ru]1234567([S]([Ru]89%10%11%12%13([S]1=C1C(O8)=C(N(C=C1)Cc1ccccc1)C)[c]1([cH]9[cH]%10[c]%11([cH]%12[cH]%131)C(C)C)C)=C1C(O2)=C(N(C=C1)Cc1ccccc1)C)[c]1([cH]3[cH]4[c]5([cH]6[cH]71)C(C)C)C.OC |
| 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 | 19.6766 ± 0.0016 Å |
| b | 10.0026 ± 0.001 Å |
| c | 24.018 ± 0.002 Å |
| α | 90° |
| β | 92.308 ± 0.004° |
| γ | 90° |
| Cell volume | 4723.3 ± 0.7 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.0815 |
| Residual factor for significantly intense reflections | 0.0462 |
| Weighted residual factors for significantly intense reflections | 0.0808 |
| Weighted residual factors for all reflections included in the refinement | 0.0965 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.993 |
| 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. |
7706259.cif |
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