Information card for entry 4335921

Structure parameters

• Formula: C9 H10 N2 O
• Calculated formula: C9 H10 N2 O
• SMILES: O=C1C=CC=CC1=C1NCCN1
• 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: 9.9475 ± 0.0019 Å
• b: 7.4571 ± 0.0014 Å
• c: 21.436 ± 0.004 Å
• α: 90°
• β: 96.718 ± 0.005°
• γ: 90°
• Cell volume: 1579.2 ± 0.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• 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: 0.0491
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No