Information card for entry 7712592

Structure parameters

• Formula: C42 H54 N2 Ni O2 S2
• Calculated formula: C42 H54 N2 Ni O2 S2
• Title of publication: Ligand-Metal Cooperativity in Quinonoid Based Nickel(II) and Cobalt(II) Complexes for Catalytic Hydrosilylative Reduction of Nitrile to Amine: Electron Transfer and Mechanistic Insight
• Authors of publication: Biswas, Bhaskar; Paramanik, Krishnendu; Banerjee, Nilaj; Sarkar, Gayetri; Chatterjee, Souvik; Roy, Suvojit; Panda, Subhra Jyoti; Purohit, Chandra Shekhar; Das, Hari Sankar
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 23.7335 ± 0.0011 Å
• b: 13.5133 ± 0.0007 Å
• c: 12.4009 ± 0.0007 Å
• α: 90°
• β: 97.156 ± 0.005°
• γ: 90°
• Cell volume: 3946.2 ± 0.4 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0585
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No