Information card for entry 7023759

Structure parameters

• Formula: C44 H58 Cl2 Ir2 S3
• Calculated formula: C44 H58 Cl2 Ir2 S3
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Ir]162345[S](CCc2ccccc2)[Ir]2345([c]7([c]5([c]4([c]3([c]27C)C)C)C)C)([S]1CCc1ccccc1)[S]6CCc1ccccc1)C)C)C)C.[Cl-].Cl
• Title of publication: Synthesis, molecular structure, computational study and in vitro anticancer activity of dinuclear thiolato-bridged pentamethylcyclopentadienyl Rh(iii) and Ir(iii) complexes.
• Authors of publication: Gupta, Gajendra; Garci, Amine; Murray, Benjamin S.; Dyson, Paul J.; Fabre, Gabin; Trouillas, Patrick; Giannini, Federico; Furrer, Julien; Süss-Fink, Georg; Therrien, Bruno
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 43
• Pages of publication: 15457 - 15463
• a: 11.35 ± 0.002 Å
• b: 12.32 ± 0.002 Å
• c: 17.097 ± 0.003 Å
• α: 88.82 ± 0.03°
• β: 76 ± 0.03°
• γ: 71.04 ± 0.03°
• Cell volume: 2189.5 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0551
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0491
• Weighted residual factors for all reflections included in the refinement: 0.0548
• Goodness-of-fit parameter for all reflections included in the refinement: 0.816
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No