Information card for entry 1572998

Structure parameters

• Formula: C27 H22 Cl F3 N5 Ni O3 P S
• Calculated formula: C27 H22 Cl F3 N5 Ni O3 P S
• SMILES: [Ni]12(Cl)[P](N(c3cccc([n]13)c1cn(n[n]21)c1ccccc1)C)(c1ccccc1)c1ccccc1.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: 8.5305 ± 0.0004 Å
• b: 9.4375 ± 0.0004 Å
• c: 17.6861 ± 0.0006 Å
• α: 90.703 ± 0.003°
• β: 98.984 ± 0.003°
• γ: 99.254 ± 0.004°
• Cell volume: 1387.06 ± 0.1 ų
• Cell temperature: 273.15 ± 0.1 K
• Ambient diffraction temperature: 273.15 ± 0.1 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1065
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No