Information card for entry 1573002

Structure parameters

• Formula: C26 H20 Cl F3 N5 Ni O3 P S
• Calculated formula: C26 H20 Cl F3 N5 Ni O3 P S
• SMILES: [Ni]12(Cl)[P](Nc3cccc([n]23)c2cn(n[n]12)c1ccccc1)(c1ccccc1)c1ccccc1.[O-]S(=O)(=O)C(F)(F)F
• Title of publication: Nickel–PNN catalysed sustainable synthesis of polysubstituted quinolines under microwave irradiation
• Authors of publication: Mohite, Manali A.; Sheokand, Sonu; Balakrishna, Maravanji S.
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2024
• Journal volume: 14
• Journal issue: 20
• Pages of publication: 5959 - 5969
• a: 42.93 ± 0.003 Å
• b: 42.93 ± 0.003 Å
• c: 16.9889 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 27116 ± 4 ų
• Cell temperature: 293.15 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 9
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1178
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1314
• Weighted residual factors for all reflections included in the refinement: 0.1636
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No