Information card for entry 7706259

Structure parameters

• 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 ų
• 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