Information card for entry 1573000

Structure parameters

• Formula: C22 H28 Cl F3 N5 Ni O3 P S
• Calculated formula: C22 H28 Cl F3 N5 Ni O3 P S
• SMILES: [Ni]12(Cl)[P](Nc3cccc([n]13)c1cn(n[n]21)c1ccccc1)(C(C)(C)C)C(C)(C)C.S(=O)(=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: 17.3501 ± 0.0008 Å
• b: 10.6515 ± 0.0005 Å
• c: 14.9182 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2757 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 9
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No