Information card for entry 8105797

Structure parameters

• Formula: C21 H16 Cl F N2
• Calculated formula: C21 H16 Cl F N2
• Title of publication: Crystal structure of 5-(4-chlorophenyl)-3-(4-fluorophenyl)-1-phenyl-4,5-dihydro-1H-pyrazole, C21H16ClFN2
• Authors of publication: Shen, Zhenpeng; Liu, E.; Tian, Xinzhe; Jian, Fangfang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 234
• Journal issue: 4
• Pages of publication: 613 - 615
• a: 20.286 ± 0.004 Å
• b: 5.3827 ± 0.0011 Å
• c: 16.254 ± 0.003 Å
• α: 90°
• β: 104.95 ± 0.03°
• γ: 90°
• Cell volume: 1714.8 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.066
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No