Information card for entry 2019175

Structure parameters

• Chemical name: (<i>Z</i>)-3-Methyl-4-[2-(4-methylphenyl)hydrazinylidene]-1-(pentafluorophenyl)-1<i>H</i>-pyrazol-5(4<i>H</i>)-one
• Formula: C17 H11 F5 N4 O
• Calculated formula: C17 H11 F5 N4 O
• SMILES: Cc1ccc(cc1)N/N=C1/C(=NN(C1=O)c1c(F)c(F)c(c(c1F)F)F)C
• Title of publication: Dimers linked by type-I C—F···F—C contacts in (<i>Z</i>)-3-methyl-4-[2-(4-methylphenyl)hydrazinylidene]-1-(pentafluorophenyl)-1<i>H</i>-pyrazol-5(4<i>H</i>)-one
• Authors of publication: Alvarez-Thon, Luis; Bustos, Carlos; Espinoza-Santibañez, Katherina; Garland, Maria Teresa; Baggio, Ricardo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 10
• Pages of publication: 1200 - 1204
• a: 11.6678 ± 0.0012 Å
• b: 16.6283 ± 0.0017 Å
• c: 17.8362 ± 0.0018 Å
• α: 90°
• β: 97.368 ± 0.002°
• γ: 90°
• Cell volume: 3431.9 ± 0.6 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0879
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 0.916
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No