Information card for entry 2217885

Structure parameters

• Chemical name: 6-Methyl-2-<i>p</i>-tolyl-4-[3-(trifluoromethyl)phenyl]pyridazin- 3(2<i>H</i>)-one
• Formula: C19 H15 F3 N2 O
• Calculated formula: C19 H15 F3 N2 O
• SMILES: Cc1ccc(cc1)n1nc(C)cc(c1=O)c1cccc(c1)C(F)(F)F
• Title of publication: 6-Methyl-2-<i>p</i>-tolyl-4-[3-(trifluoromethyl)phenyl]pyridazin-3(2<i>H</i>)-one
• Authors of publication: Niu, Zi-Xia; Zhu, You-Quan; Hu, Fang-Zhong; Hu, Xu-Hong; Yang, Hua-Zheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 4
• Pages of publication: o675
• a: 20.902 ± 0.006 Å
• b: 4.2898 ± 0.0013 Å
• c: 37.683 ± 0.011 Å
• α: 90°
• β: 101.534 ± 0.005°
• γ: 90°
• Cell volume: 3310.6 ± 1.7 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0862
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1535
• Weighted residual factors for all reflections included in the refinement: 0.1697
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes