Information card for entry 2239172

Structure parameters

• Chemical name: 5-(3,5-Difluorophenyl)-1-(4-fluorophenyl)-3-trifluoromethyl-1<i>H</i>-pyrazole
• Formula: C16 H8 F6 N2
• Calculated formula: C16 H8 F6 N2
• SMILES: Fc1ccc(cc1)n1nc(cc1c1cc(F)cc(c1)F)C(F)(F)F
• Title of publication: 5-(3,5-Difluorophenyl)-1-(4-fluorophenyl)-3-trifluoromethyl-1<i>H</i>-pyrazole
• Authors of publication: Manoj Kumar, Karikere Ekanna; Suchetan, Parameshwar Adimoole; Palakshamurthy, Bandrehalli Siddagangaiah; Madan Kumar, Shankar; Lokanath, Neratur Krishnappagowda; Sreenivasa, Swamy
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 1
• Pages of publication: o19
• a: 7.2535 ± 0.0003 Å
• b: 8.6686 ± 0.0004 Å
• c: 11.769 ± 0.0005 Å
• α: 70.909 ± 0.001°
• β: 80.139 ± 0.001°
• γ: 88.077 ± 0.001°
• Cell volume: 688.78 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0583
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1605
• Weighted residual factors for all reflections included in the refinement: 0.1809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes