Information card for entry 4335915

Structure parameters

• Formula: C31 H31 B F4 N6 O2 Ru
• Calculated formula: C31 H25 B F4 N6 O2 Ru
• 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: 9.9379 ± 0.0007 Å
• b: 10.0441 ± 0.0008 Å
• c: 30.4265 ± 0.0019 Å
• α: 90°
• β: 95.006 ± 0.002°
• γ: 90°
• Cell volume: 3025.5 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0449
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.18
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No