Information card for entry 2214664

Structure parameters

• Chemical name: 3-(4-Bromophenyl)-5-(4-fluorophenyl)-1-phenyl-4,5-dihydro-1H-pyrazole
• Formula: C21 H16 Br F N2
• Calculated formula: C21 H16 Br F N2
• SMILES: c1cc(ccc1C1CC(=NN1c1ccccc1)c1ccc(cc1)Br)F
• Title of publication: 3-(4-Bromophenyl)-5-(4-fluorophenyl)-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazole
• Authors of publication: Hong-Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3499 - o3499
• a: 15.271 ± 0.003 Å
• b: 11.245 ± 0.002 Å
• c: 10.727 ± 0.002 Å
• α: 90°
• β: 108.321 ± 0.003°
• γ: 90°
• Cell volume: 1748.7 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0777
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes