Information card for entry 2230412

Structure parameters

• Chemical name: 3,5-Bis(4-fluorophenyl)-4,5-dihydro-1<i>H</i>-pyrazole-1-carbaldehyde
• Formula: C16 H12 F2 N2 O
• Calculated formula: C16 H12 F2 N2 O
• SMILES: Fc1ccc(cc1)C1=NN(C(C1)c1ccc(F)cc1)C=O
• Title of publication: 3,5-Bis(4-fluorophenyl)-4,5-dihydro-1<i>H</i>-pyrazole-1-carbaldehyde
• Authors of publication: Baktır, Zeliha; Akkurt, Mehmet; Samshuddin, S.; Narayana, B.; Yathirajan, H. S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1292 - o1293
• a: 6.2141 ± 0.0009 Å
• b: 6.7802 ± 0.0008 Å
• c: 17.9857 ± 0.0009 Å
• α: 96.727 ± 0.004°
• β: 90.254 ± 0.004°
• γ: 116.791 ± 0.005°
• Cell volume: 670.39 ± 0.13 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.1578
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1429
• Weighted residual factors for all reflections included in the refinement: 0.206
• Goodness-of-fit parameter for all reflections included in the refinement: 0.938
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes