Information card for entry 2236097

Structure parameters

• Chemical name: 4-(4-Fluorophenyl)-3-(pyridin-4-yl)-1-(2,4,6-trichlorophenyl)-1<i>H</i>- pyrazol-5-amine
• Formula: C20 H12 Cl3 F N4
• Calculated formula: C20 H12 Cl3 F N4
• SMILES: Clc1c(n2nc(c(c2N)c2ccc(F)cc2)c2ccncc2)c(Cl)cc(Cl)c1
• Title of publication: 4-(4-Fluorophenyl)-3-(pyridin-4-yl)-1-(2,4,6-trichlorophenyl)-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: 9
• Pages of publication: o2603
• a: 10.2487 ± 0.0005 Å
• b: 10.4643 ± 0.0005 Å
• c: 10.5489 ± 0.0005 Å
• α: 109.238 ± 0.001°
• β: 111.401 ± 0.001°
• γ: 98.0304 ± 0.0011°
• Cell volume: 950.03 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0391
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes