Information card for entry 2225195

Structure parameters

• Chemical name: 1-[3,5-Bis(4-fluorophenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]ethanone
• Formula: C17 H14 F2 N2 O
• Calculated formula: C17 H14 F2 N2 O
• SMILES: Fc1ccc(cc1)C1=NN(C(C1)c1ccc(cc1)F)C(=O)C
• Title of publication: 1-[3,5-Bis(4-fluorophenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]ethanone
• Authors of publication: Fun, Hoong-Kun; Hemamalini, Madhukar; Samshuddin, S.; Narayana, B.; Yathirajan, H. S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o582 - o583
• a: 7.1447 ± 0.0001 Å
• b: 17.2332 ± 0.0003 Å
• c: 18.4871 ± 0.0004 Å
• α: 102.88 ± 0.001°
• β: 97.941 ± 0.001°
• γ: 96.373 ± 0.001°
• Cell volume: 2173.86 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.1513
• Residual factor for significantly intense reflections: 0.0779
• Weighted residual factors for significantly intense reflections: 0.1951
• Weighted residual factors for all reflections included in the refinement: 0.2419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes