Information card for entry 2236405

Structure parameters

• Common name: 3,5-Bis(4-fluorophenyl)-1-(4-nitrophenyl)-4,5-dihydro-1<i>H</i>-pyrazole
• Chemical name: 3,5-Bis(4-fluorophenyl)-1-(4-nitrophenyl)-4,5-dihydro-1<i>H</i>-pyrazole
• Formula: C21 H15 F2 N3 O2
• Calculated formula: C21 H15 F2 N3 O2
• SMILES: Fc1ccc(C2=NN(C(C2)c2ccc(F)cc2)c2ccc(N(=O)=O)cc2)cc1
• Title of publication: 3,5-Bis(4-fluorophenyl)-1-(4-nitrophenyl)-4,5-dihydro-1<i>H</i>-pyrazole
• Authors of publication: Samshuddin, Seranthimata; Narayana, Badiadka; Yathirajan, Hemmige S.; Gerber, Thomas; Hosten, Eric; Betz, Richard
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o3216 - o3217
• a: 13.2884 ± 0.0013 Å
• b: 12.7364 ± 0.001 Å
• c: 11.4656 ± 0.0009 Å
• α: 90°
• β: 115.324 ± 0.003°
• γ: 90°
• Cell volume: 1754 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0911
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1984
• Weighted residual factors for all reflections included in the refinement: 0.2212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes