Information card for entry 4330652

Structure parameters

• Common name: tt3229
• Chemical name: tt3229
• Formula: C61 H77 B N2 O3 P2 Ru
• Calculated formula: C61 H77 B N2 O3 P2 Ru
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Ru]162345(OO1)[P]1(C(C)(C)C)CN(C[P]6(C(C)(C)C)CN(C1)c1ccccc1)c1ccccc1)C)C)C)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O=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: 15.0443 ± 0.0009 Å
• b: 20.1203 ± 0.0012 Å
• c: 18.3601 ± 0.0011 Å
• α: 90°
• β: 94.96 ± 0.003°
• γ: 90°
• Cell volume: 5536.7 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0388
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0641
• Weighted residual factors for all reflections included in the refinement: 0.0717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No