Information card for entry 7225112

Structure parameters

• Formula: C37 H31 Cl N2 O P2 Ru
• Calculated formula: C37 H31 Cl N2 O P2 Ru
• SMILES: [Ru]12(Cl)([P](c3c(N1)cccc3)(c1ccccc1)c1ccccc1)([P](c1c([NH2]2)cccc1)(c1ccccc1)c1ccccc1)C#[O]
• Title of publication: Synthesis and catalytic performance of ruthenium complexes ligated with rigid o-(diphenylphosphino)aniline for chemoselective hydrogenation of dimethyl oxalate
• Authors of publication: Fang, Xiaolong; Zhang, Chunyan; Chen, Jin; Zhu, Hongping; Yuan, Youzhu
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 9.6626 ± 0.0002 Å
• b: 18.7669 ± 0.0003 Å
• c: 17.4652 ± 0.0003 Å
• α: 90°
• β: 92.018 ± 0.002°
• γ: 90°
• Cell volume: 3165.12 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.0385
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0619
• Weighted residual factors for all reflections included in the refinement: 0.0643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No