Information card for entry 7706264

Structure parameters

• Chemical name: [(1-Methyl-1H-imidazole-κN3)(1-benzyl-2-methyl-3-oxo-κO-pyridine-4(1H)- thionato-κS)(η6-p-cymene)ruhtenium(II)] hexafluorophosphate
• Formula: C27 H32 F6 N3 O P Ru S
• Calculated formula: C27 H32 F6 N3 O P Ru S
• SMILES: [Ru]123456([S]=C7C(O1)=C(N(C=C7)Cc1ccccc1)C)([n]1cn(cc1)C)[c]1([cH]6[cH]5[c]4([cH]3[cH]21)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: 10.3415 ± 0.0003 Å
• b: 11.893 ± 0.0003 Å
• c: 13.3257 ± 0.0004 Å
• α: 67.105 ± 0.001°
• β: 88.028 ± 0.001°
• γ: 76.623 ± 0.001°
• Cell volume: 1466.04 ± 0.07 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 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: 0.0439
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No