Information card for entry 2235426

Structure parameters

• Chemical name: 1,3-Diphenyl-8-trifluoromethyl-1<i>H</i>-pyrazolo[3,4-<i>b</i>]quinoline
• Formula: C23 H14 F3 N3
• Calculated formula: C23 H14 F3 N3
• SMILES: n1(nc(c2cc3cccc(c3nc12)C(F)(F)F)c1ccccc1)c1ccccc1
• Title of publication: 1,3-Diphenyl-8-trifluoromethyl-1<i>H</i>-pyrazolo[3,4-<i>b</i>]quinoline
• Authors of publication: Szlachcic, Paweł; Stadnicka, Katarzyna
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2287
• a: 11.8299 ± 0.0005 Å
• b: 6.9788 ± 0.0003 Å
• c: 12.1306 ± 0.0004 Å
• α: 90°
• β: 112.765 ± 0.002°
• γ: 90°
• Cell volume: 923.47 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Cell measurement pressure: 98.6 kPa
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for all reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1037
• Goodness-of-fit parameter for all reflections: 1.051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes