Information card for entry 4067573

Structure parameters

• Formula: C20 H32 Cl4 N2 Ru
• Calculated formula: C20 H32 Cl4 N2 Ru
• SMILES: [Ru]12345(=C6N(C=CN6C(C)C)C(C)C)([c]6([cH]1[cH]2[c]3([cH]4[cH]56)C(C)C)C)(Cl)Cl.C(Cl)Cl
• Title of publication: Well-Defined N-Heterocyclic Carbene Based Ruthenium Catalysts for Direct Amide Synthesis from Alcohols and Amines
• Authors of publication: Zhang, Yao; Chen, Cheng; Ghosh, Subhash Chandra; Li, Yongxin; Hong, Soon Hyeok
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 6
• Pages of publication: 1374
• a: 10.0156 ± 0.0005 Å
• b: 17.2504 ± 0.0008 Å
• c: 13.6315 ± 0.0006 Å
• α: 90°
• β: 92.134 ± 0.003°
• γ: 90°
• Cell volume: 2353.52 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0441
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.0856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No