Information card for entry 2227098

Structure parameters

• Chemical name: 3,5-Bis(4-fluorophenyl)-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazole
• Formula: C21 H16 F2 N2
• Calculated formula: C21 H16 F2 N2
• SMILES: Fc1ccc(C2N(N=C(c3ccc(F)cc3)C2)c2ccccc2)cc1
• Title of publication: 3,5-Bis(4-fluorophenyl)-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazole
• Authors of publication: Jasinski, Jerry P.; Guild, Curtis J.; 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: o1948 - o1949
• a: 12.288 ± 0.0003 Å
• b: 13.1678 ± 0.0003 Å
• c: 11.3245 ± 0.0003 Å
• α: 90°
• β: 112.661 ± 0.003°
• γ: 90°
• Cell volume: 1690.91 ± 0.08 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.0511
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes