Information card for entry 2019649

Structure parameters

• Chemical name: 3-Methyl-4-[(<i>Z</i>)-2-(4-methylphenyl)hydrazin-1-ylidene]-1-[4-(trifluoromethyl)phenyl]-1<i>H</i>-pyrazol-5(4<i>H</i>)-one
• Formula: C18 H15 F3 N4 O
• Calculated formula: C18 H15 F3 N4 O
• SMILES: O=C1N(N=C(/C1=N/Nc1ccc(cc1)C)C)c1ccc(cc1)C(F)(F)F
• Title of publication: On substituted pyrazole derivatives. I. 3-Methyl-4-[(Z)-2-(4-methylphenyl)hydrazin-1-ylidene]-1-(3-nitrophenyl)-1H-pyrazol-5(4H)-one and 3-methyl-4-[(Z)-2-(4-methylphenyl)hydrazin-1-ylidene]-1-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5(4H)-one
• Authors of publication: Alvarez-Thon, Luis; Bustos, Carlos; Molins, Elies; Garland, Maria Teresa; Baggio, Ricardo
• Journal of publication: Acta Crystallographica Section C Structural Chemistry
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 9
• a: 8.457 ± 0.0004 Å
• b: 9.8227 ± 0.0005 Å
• c: 11.2448 ± 0.0006 Å
• α: 103.327 ± 0.002°
• β: 107.761 ± 0.002°
• γ: 100.242 ± 0.002°
• Cell volume: 834.03 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.079
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1789
• Weighted residual factors for all reflections included in the refinement: 0.2068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes