Information card for entry 2226857

Structure parameters

• Chemical name: 1-[3,5-Bis(4-chlorophenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]ethanone
• Formula: C17 H14 Cl2 N2 O
• Calculated formula: C17 H14 Cl2 N2 O
• SMILES: Clc1ccc(C2=NN(C(C2)c2ccc(Cl)cc2)C(=O)C)cc1
• Title of publication: 1-[3,5-Bis(4-chlorophenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]ethanone
• Authors of publication: Jasinski, Jerry P.; Pek, Albert E.; Samshuddin, S.; Narayana, B.; Yathirajan, H. S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o1950 - o1951
• a: 6.0716 ± 0.0009 Å
• b: 13.16 ± 0.002 Å
• c: 19.782 ± 0.003 Å
• α: 90°
• β: 98.412 ± 0.002°
• γ: 90°
• Cell volume: 1563.6 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.442
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes