Information card for entry 7132348

Structure parameters

• Chemical name: [Ru(bipy)3][BPh4].THF
• Formula: C58 H52 B N6 O Ru
• Calculated formula: C58 H52 B N6 O Ru
• SMILES: [Ru]123([n]4ccccc4c4[n]1cccc4)([n]1ccccc1c1[n]2cccc1)[n]1ccccc1c1[n]3cccc1.O1CCCC1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 12.20192 ± 0.00015 Å
• b: 28.9704 ± 0.0004 Å
• c: 13.67518 ± 0.00016 Å
• α: 90°
• β: 99.9543 ± 0.0012°
• γ: 90°
• Cell volume: 4761.33 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.15 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0326
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0659
• Weighted residual factors for all reflections included in the refinement: 0.0693
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No