Information card for entry 2207956

Structure parameters

• Chemical name: 6-[3-Phenyl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3(2H)-one
• Formula: C14 H9 F3 N4 O
• Calculated formula: C14 H9 F3 N4 O
• SMILES: c1(ccc(=O)[nH]n1)n1c(C(F)(F)F)cc(c2ccccc2)n1
• Title of publication: 6-[3-Phenyl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3(2<i>H</i>)-one
• Authors of publication: Dilek, Nefise; Güneş, Bilal; Şahin, Ertan; Ide, Semra; Ünlü, Serdar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o446 - o448
• a: 7.603 ± 0.002 Å
• b: 8.079 ± 0.002 Å
• c: 11.202 ± 0.004 Å
• α: 82.97 ± 0.03°
• β: 74.84 ± 0.03°
• γ: 84.95 ± 0.03°
• Cell volume: 658 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1326
• Weighted residual factors for all reflections included in the refinement: 0.1406
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No