Information card for entry 4330657

Structure parameters

• Common name: tt4_94
• Chemical name: tt4_94
• Formula: C40 H47 Cl N2 P2 Ru
• Calculated formula: C40 H47 Cl N2 P2 Ru
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Ru]12345([P]2(CN(C[P]1(CN(C2)Cc1ccccc1)c1ccccc1)Cc1ccccc1)c1ccccc1)Cl)C)C)C)C
• 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: 21.5703 ± 0.0007 Å
• b: 21.5703 ± 0.0007 Å
• c: 15.586 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7251.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.0285
• Residual factor for significantly intense reflections: 0.0213
• Weighted residual factors for significantly intense reflections: 0.0511
• Weighted residual factors for all reflections included in the refinement: 0.056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No