Information card for entry 7132349

Structure parameters

• Chemical name: [Ru(bipy)3][BPh4].MeCN
• Formula: C56 H47 B N7 Ru
• Calculated formula: C56 H47 B N7 Ru
• SMILES: [Ru]123([n]4ccccc4c4[n]1cccc4)([n]1ccccc1c1[n]2cccc1)[n]1ccccc1c1[n]3cccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.N#CC
• Title of publication: Isolation of the elusive [Ru(bipy)3]+: a key intermediate in photoredox catalysis
• Authors of publication: Horsewill, Samuel J.; Cao, Chengyang; Dabney, Noah; Yang, Eric S.; Faulkner, Stephen; Scott, Daniel
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 12.3868 ± 0.0004 Å
• b: 13.6724 ± 0.0004 Å
• c: 14.1067 ± 0.0005 Å
• α: 98.518 ± 0.003°
• β: 108.278 ± 0.003°
• γ: 96.802 ± 0.003°
• Cell volume: 2208.65 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 149.9 ± 0.6 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: 0.0604
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No