Information card for entry 7714111

Structure parameters

• Formula: C21 H39 Cl2 N5 O5 Ru S2
• Calculated formula: C21 H39 Cl2 N5 O5 Ru S2
• SMILES: [Ru]12(Cl)([S](=O)(C)C)([S](=O)(C)C)[n]3c(N4C=2N(C(C)C)C=C4)cccc3N2C=1N(C=C2)C(C)C.[Cl-].O.O.O
• Title of publication: Role of Ancillary Ligands in Selectivity Towards Acceptorless Dehydrogenation versus Dehydrogenative Coupling of Alcohols and Amines Catalyzed by Cationic Ruthenium(II)-CNC Pincer Complexes
• Authors of publication: Singh, Rahul Kumar; Yadav, Dibya; Misra, Shilpi; Singh, Amrendra Kumar
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 11.3804 ± 0.0002 Å
• b: 11.0157 ± 0.0002 Å
• c: 24.3528 ± 0.0004 Å
• α: 90°
• β: 96.679 ± 0.002°
• γ: 90°
• Cell volume: 3032.22 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0909
• Residual factor for significantly intense reflections: 0.0866
• Weighted residual factors for significantly intense reflections: 0.2388
• Weighted residual factors for all reflections included in the refinement: 0.2488
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No