Information card for entry 4335916

Structure parameters

• Formula: C33 H29 Cl N8 O Ru
• Calculated formula: C33 H29 Cl N8 O Ru
• SMILES: [Ru]123(Oc4ccccc4c4[nH]cc[n]14)([n]1ccccc1c1[n]2cccc1)[n]1ccccc1c1[n]3cccc1.[Cl-].N#CC.N#CC
• 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: 15.013 ± 0.006 Å
• b: 9.1 ± 0.004 Å
• c: 22.073 ± 0.009 Å
• α: 90°
• β: 94.156 ± 0.005°
• γ: 90°
• Cell volume: 3008 ± 2 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 6
• 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: 0.1227
• Residual factor for significantly intense reflections: 0.0827
• Weighted residual factors for significantly intense reflections: 0.1363
• Weighted residual factors for all reflections included in the refinement: 0.1515
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No