Information card for entry 7706260

Structure parameters

• Chemical name: [(Thioatocarbonyldiamine-κS)(1-benzyl-2-methyl-3-oxo-κO-pyridine-4(1H)- thionato-κS)](η6-p-cymene)ruthenium(II)] chloride
• Formula: C24 H30 Cl N3 O Ru S2
• Calculated formula: C24 H30 Cl N3 O Ru S2
• SMILES: [Ru]123456([S]=C(N)N)([S]=C7C=CN(C(=C7O2)C)Cc2ccccc2)[cH]2[c]4([cH]6[cH]3[c]1([cH]52)C(C)C)C.[Cl-]
• 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: 10.107 ± 0.002 Å
• b: 11.107 ± 0.002 Å
• c: 12.096 ± 0.002 Å
• α: 90°
• β: 108.775 ± 0.008°
• γ: 90°
• Cell volume: 1285.6 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0671
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1821
• Weighted residual factors for all reflections included in the refinement: 0.1833
• Goodness-of-fit parameter for all reflections included in the refinement: 1.171
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No