Information card for entry 7062797

Structure parameters

• Formula: C66 H53 As2 N3 O2 Ru
• Calculated formula: C66 H53 As2 N3 O2 Ru
• Title of publication: Ruthenium(II) CNN Pincer Complexes as Efficient Catalysts in Oxidative Annulation of Aromatic Acids with Alkynes to Isocoumarins
• Authors of publication: Gayathri, Sekar; Kalaipriya, Ramajayam; Viswanathamurthi, Periasamy; Raju, Saravanan; Hrobarik, Peter
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• a: 9.5967 ± 0.0013 Å
• b: 23.825 ± 0.003 Å
• c: 24.227 ± 0.004 Å
• α: 90°
• β: 91.021 ± 0.005°
• γ: 90°
• Cell volume: 5538.4 ± 1.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.1148
• Residual factor for significantly intense reflections: 0.0682
• Weighted residual factors for significantly intense reflections: 0.1547
• Weighted residual factors for all reflections included in the refinement: 0.1766
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No