Information card for entry 4330654

Structure parameters

• Common name: tt4_77
• Chemical name: tt4_77
• Formula: C34 H51 Cl4 F3 N2 O6 P2 Ru S
• Calculated formula: C34 H51 Cl4 F3 N2 O6 P2 Ru S
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Ru]162345(OO1)[P]1(C(C)(C)C)CN(C[P]6(C(C)(C)C)CN(C1)Cc1ccccc1)Cc1ccccc1.C(F)(F)(F)S(=O)(=O)[O-].C(Cl)Cl.C(Cl)Cl.O
• Title of publication: Synthesis, Protonation, and Reduction of Ruthenium-Peroxo Complexes with Pendent Nitrogen Bases
• Authors of publication: Tristan A. Tronic; Werner Kaminsky; Michael K. Coggins; James M. Mayer
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 10916 - 10928
• a: 10.969 ± 0.0008 Å
• b: 17.125 ± 0.0013 Å
• c: 11.841 ± 0.0008 Å
• α: 90°
• β: 105.713 ± 0.004°
• γ: 90°
• Cell volume: 2141.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No