Information card for entry 4084178

Structure parameters

• Formula: C49 H38 As2 Cl2 N2 O Ru S
• Calculated formula: C49 H38 As2 Cl2 N2 O Ru S
• SMILES: [Ru]1([n]2ccccc2C(=Nc2ccccc2Cl)S1)([As](c1ccccc1)(c1ccccc1)c1ccccc1)([As](c1ccccc1)(c1ccccc1)c1ccccc1)(Cl)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: 18.678 ± 0.004 Å
• b: 12.367 ± 0.003 Å
• c: 20.128 ± 0.004 Å
• α: 90°
• β: 110.545 ± 0.003°
• γ: 90°
• Cell volume: 4353.7 ± 1.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0484
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.0854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No