Information card for entry 2233746

Structure parameters

• Chemical name: 4-(4-Fluorophenyl)-1-(4-nitrophenyl)-3-(pyridin-4-yl)-1<i>H</i>-pyrazol- 5-amine
• Formula: C20 H14 F N5 O2
• Calculated formula: C20 H14 F N5 O2
• SMILES: n1(c(c(c(n1)c1ccncc1)c1ccc(cc1)F)N)c1ccc(cc1)N(=O)=O
• Title of publication: 4-(4-Fluorophenyl)-1-(4-nitrophenyl)-3-(pyridin-4-yl)-1<i>H</i>-pyrazol-5-amine
• Authors of publication: Abu Thaher, Bassam; Koch, Pierre; Schollmeyer, Dieter; Laufer, Stefan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o633
• a: 8.5088 ± 0.0014 Å
• b: 9.8797 ± 0.0011 Å
• c: 10.4264 ± 0.0014 Å
• α: 79.906 ± 0.01°
• β: 78.764 ± 0.01°
• γ: 86.245 ± 0.009°
• Cell volume: 845.9 ± 0.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0865
• Residual factor for significantly intense reflections: 0.0701
• Weighted residual factors for significantly intense reflections: 0.1922
• Weighted residual factors for all reflections included in the refinement: 0.2468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.183
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes