Information card for entry 2019645

Structure parameters

• Chemical name: 3,5-Bis(4-fluorophenyl)-1-phenyl-1<i>H</i>-pyrazole
• Formula: C21 H14 F2 N2
• Calculated formula: C21 H14 F2 N2
• SMILES: n1(nc(cc1c1ccc(F)cc1)c1ccc(F)cc1)c1ccccc1
• Title of publication: Hydrogen-bonded chains in 3,5-bis(4-fluorophenyl)-1-phenyl-1<i>H</i>-pyrazole and complex hydrogen-bonded sheets in (5<i>RS</i>,6<i>SR</i>)-6-(4-fluorobenzoyl)-5-(4-fluorophenyl)-2-(4-hydroxyphenyl)-5,6-dihydro-4<i>H</i>-1,3,4-oxadiazine <i>N</i>,<i>N</i>-dimethylformamide monosolvate
• Authors of publication: Samshuddin, Seranthimata; Jasinski, Jerry P.; Golen, James A.; Narayana, Badiadka; Yathirajan, Hemmige S.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 9
• a: 31.729 ± 0.002 Å
• b: 10.4118 ± 0.0007 Å
• c: 10.1697 ± 0.0006 Å
• α: 90°
• β: 97.7 ± 0.007°
• γ: 90°
• Cell volume: 3329.3 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0722
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.1676
• Weighted residual factors for all reflections included in the refinement: 0.1744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes