Information card for entry 4079517

Structure parameters

• Formula: C53 H43 Cl3 Fe2 N6 O6 Ru
• Calculated formula: C53 H43 Cl3 Fe2 N6 O6 Ru
• SMILES: [Ru]123(Oc4c(Cl)cc(Cl)cc4c4[nH]c(c([n]14)/C=C/[c]14[Fe]56789%10%11([cH]1[cH]5[cH]6[cH]47)[cH]1[cH]8[cH]9[cH]%10[cH]%111)/C=C/[c]14[cH]5[Fe]6789%10%111([cH]4[cH]6[cH]57)[cH]1[cH]8[cH]9[cH]%10[cH]%111)([n]1ccccc1c1cccc[n]21)[n]1ccccc1c1cccc[n]31.Cl(=O)(=O)(=O)[O-].O
• Title of publication: Oxidative Cleavage of DNA by Ruthenium(II) Complexes Containing a Ferrocene/Non-Ferrocene Conjugated Imidazole Phenol Ligand
• Authors of publication: Sathyaraj, Gopal; Kiruthika, Mathiyalagan; Weyhermüller, Thomas; Unni Nair, Balachandran
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 19
• Pages of publication: 6980
• a: 7.2298 ± 0.0015 Å
• b: 12.45 ± 0.002 Å
• c: 27.612 ± 0.004 Å
• α: 97.52 ± 0.02°
• β: 96.02 ± 0.02°
• γ: 104.13 ± 0.02°
• Cell volume: 2365.1 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0705
• Weighted residual factors for all reflections included in the refinement: 0.0781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No