Information card for entry 2236375

Structure parameters

• Chemical name: 5-(4-Bromophenyl)-3-(4-fluorophenyl)-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazole
• Formula: C21 H16 Br F N2
• Calculated formula: C21 H16 Br F N2
• SMILES: Fc1ccc(cc1)C1=NN(C(C1)c1ccc(cc1)Br)c1ccccc1
• Title of publication: 5-(4-Bromophenyl)-3-(4-fluorophenyl)-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazole
• Authors of publication: Fun, Hoong-Kun; Chia, Tze Shyang; Sapnakumari, M.; Narayana, B.; Sarojini, B. K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: o2680
• a: 20.5345 ± 0.0005 Å
• b: 5.2689 ± 0.0001 Å
• c: 16.1929 ± 0.0005 Å
• α: 90°
• β: 104.443 ± 0.002°
• γ: 90°
• Cell volume: 1696.61 ± 0.08 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0774
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes