Information card for entry 2233745

Structure parameters

• Chemical name: 4-(4-Fluorophenyl)-1-phenyl-3-(pyridin-4-yl)-1<i>H</i>-pyrazol-5-amine
• Formula: C20 H15 F N4
• Calculated formula: C20 H15 F N4
• SMILES: n1(nc(c(c1N)c1ccc(cc1)F)c1ccncc1)c1ccccc1
• Title of publication: 4-(4-Fluorophenyl)-1-phenyl-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: o632
• a: 12.2408 ± 0.0003 Å
• b: 10.4427 ± 0.0002 Å
• c: 12.9099 ± 0.0003 Å
• α: 90°
• β: 101.951 ± 0.001°
• γ: 90°
• Cell volume: 1614.47 ± 0.06 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• 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: 0.0655
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1302
• Weighted residual factors for all reflections included in the refinement: 0.1387
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes