Information card for entry 4023334

Structure parameters

• Chemical name: Pyridinium salt of 6-phenyl-4-(pyridin-2-yl)pyridazin-3(2H)-one
• Formula: C15 H12 B F4 N3 O
• Calculated formula: C15 H12 B F4 N3 O
• SMILES: O=c1[nH]nc(cc1c1[nH+]cccc1)c1ccccc1.[B](F)(F)(F)[F-]
• Title of publication: Functionalized Heteroarylpyridazines and Pyridazin-3(2H)-one Derivatives via Palladium-Catalyzed Cross-Coupling Methodology
• Authors of publication: Kate M. Clapham; Andrei S. Batsanov; Ryan D. R. Greenwood; Martin R. Bryce; Amy E. Smith; Brian Tarbit
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 2176 - 2181
• a: 8.3208 ± 0.0011 Å
• b: 8.4696 ± 0.0011 Å
• c: 10.4997 ± 0.0014 Å
• α: 87.23 ± 0.01°
• β: 71.32 ± 0.01°
• γ: 79.16 ± 0.01°
• Cell volume: 688.41 ± 0.16 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No