Information card for entry 4026788

Structure parameters

• Formula: C16 H23 Cl5 N2 Ru
• Calculated formula: C16 H23 Cl5 N2 Ru
• SMILES: [Ru]12345(=C6N(C(C)C)C=CN6C(C)C)([cH]6[cH]1[cH]2[cH]3[cH]4[cH]56)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: N-Heterocyclic Carbene Based Ruthenium-Catalyzed Direct Amide Synthesis from Alcohols and Secondary Amines: Involvement of Esters
• Authors of publication: Cheng Chen; Yao Zhang; Soon Hyeok Hong
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 10005 - 10010
• a: 8.9375 ± 0.0003 Å
• b: 15.2834 ± 0.0004 Å
• c: 15.6299 ± 0.0005 Å
• α: 90°
• β: 95.811 ± 0.001°
• γ: 90°
• Cell volume: 2124 ± 0.11 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.0309
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0662
• Weighted residual factors for all reflections included in the refinement: 0.0691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No