Information card for entry 7053171

Structure parameters

• Formula: C42 H42 Cl3 F9 Ru2 S3
• Calculated formula: C42 H42 Cl3 F9 Ru2 S3
• SMILES: [c]12([cH]3[cH]4[c]5([cH]6[cH]1[Ru]1723456[S](c2ccccc2C(F)(F)F)[Ru]23456([c]8([cH]6[cH]5[c]4([cH]3[cH]28)C)C(C)C)([S]1c1ccccc1C(F)(F)F)[S]7c1ccccc1C(F)(F)F)C)C(C)C.C(Cl)Cl.[Cl-]
• Title of publication: Highly cytotoxic diruthenium trithiolato complexes of the type [(η6-p-MeC6H4Pri)2Ru2(μ2-SR)3]+: synthesis, characterization, molecular structure and in vitro anticancer activity
• Authors of publication: Giannini, Federico; Paul, Lydia E. H.; Furrer, Julien; Therrien, Bruno; Süss-Fink, Georg
• Journal of publication: New Journal of Chemistry
• Year of publication: 2013
• Journal volume: 37
• Journal issue: 11
• Pages of publication: 3503
• a: 13.2365 ± 0.0013 Å
• b: 19.4764 ± 0.0019 Å
• c: 17.2337 ± 0.0015 Å
• α: 90°
• β: 94.607 ± 0.011°
• γ: 90°
• Cell volume: 4428.5 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0911
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 0.844
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No