Information card for entry 4084179

Structure parameters

• Formula: C49 H38 As2 Br Cl N2 O Ru S
• Calculated formula: C49 H38 As2 Br Cl N2 O Ru S
• SMILES: [Ru]1([n]2ccccc2C(=Nc2ccc(Br)cc2)S1)(Cl)([As](c1ccccc1)(c1ccccc1)c1ccccc1)([As](c1ccccc1)(c1ccccc1)c1ccccc1)C#[O]
• Title of publication: Direct Synthesis of Amides from Coupling of Alcohols and Amines Catalyzed by Ruthenium(II) Thiocarboxamide Complexes under Aerobic Conditions
• Authors of publication: Sindhuja, Elangovan; Ramesh, Rengan; Balaji, Sundarraman; Liu, Yu
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 16
• Pages of publication: 4269
• a: 25.76 ± 0.005 Å
• b: 9.893 ± 0.002 Å
• c: 35.565 ± 0.007 Å
• α: 90°
• β: 107.82 ± 0.03°
• γ: 90°
• Cell volume: 8629 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 9
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0575
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No