Information card for entry 1558257

Structure parameters

• Formula: C51 H53 Cl2 P3 Ru
• Calculated formula: C51 H53 Cl2 P3 Ru
• SMILES: [Ru]123456(Cl)([P](CC(C[P]1(c1ccccc1)c1ccccc1)(C[P+](c1ccccc1)(c1ccccc1)Cl)C)(c1ccccc1)c1ccccc1)[cH]1[cH]2[c]4(C(C)C)[cH]5[cH]3[c]61C
• Title of publication: Ruthenium-catalyzed Hydrogenation of CO2 as a Route to Methyl Esters for use as Biofuels or fine Chemicals
• Authors of publication: Wang, Zheng; Zhao, Ziwei; Li, Yong; Zhong, Yanxia; Zhang, Qiuyue; Liu, Qingbin; Solan, Gregory; Ma, Yanping; Sun, Wen Hua
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 12.4966 ± 0.0004 Å
• b: 21.3798 ± 0.0007 Å
• c: 17.4791 ± 0.0006 Å
• α: 90°
• β: 99.826 ± 0.003°
• γ: 90°
• Cell volume: 4601.5 ± 0.3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• 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: 0.1426
• Residual factor for significantly intense reflections: 0.0771
• Weighted residual factors for significantly intense reflections: 0.1831
• Weighted residual factors for all reflections included in the refinement: 0.2175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No