Information card for entry 1572999

Structure parameters

• Formula: C25 H19 Cl N5 Ni P
• Calculated formula: C25 H19 Cl N5 Ni P
• SMILES: [Ni]12(Cl)P(=Nc3[n]1c(c1cn(n[n]21)c1ccccc1)ccc3)(c1ccccc1)c1ccccc1
• 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: 21.2519 ± 0.0014 Å
• b: 10.0002 ± 0.0005 Å
• c: 24.7491 ± 0.0015 Å
• α: 90°
• β: 114.089 ± 0.007°
• γ: 90°
• Cell volume: 4801.7 ± 0.6 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0896
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1331
• Weighted residual factors for all reflections included in the refinement: 0.1599
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No