Information card for entry 4335918

Structure parameters

• Formula: C29 H25 B2 F8 N6 O Ru
• Calculated formula: C29 H25 B2 F8 N6 O Ru
• SMILES: [Ru]123(Oc4ccccc4C4NCC[N]1=4)([n]1ccccc1c1[n]2cccc1)[n]1ccccc1c1[n]3cccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Four-Electron Oxidative Dehydrogenation Induced by Proton-Coupled Electron Transfer in Ruthenium(III) Complex with 2-(1,4,5,6-Tetrahydropyrimidin-2-yl)phenolate
• Authors of publication: Ryoji Mitsuhashi; Takayoshi Suzuki; Yukinari Sunatsuki
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 10183 - 10190
• a: 21.0628 ± 0.0019 Å
• b: 10.2097 ± 0.001 Å
• c: 14.4298 ± 0.0012 Å
• α: 90°
• β: 98.204 ± 0.003°
• γ: 90°
• Cell volume: 3071.3 ± 0.5 ų
• Cell temperature: 192 ± 2 K
• Ambient diffraction temperature: 192 ± 2 K
• Number of distinct elements: 7
• 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: 0.0843
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.1306
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No