Information card for entry 1508485

Structure parameters

• Chemical name: 3,5-bis(4-fluorophenyl)-4,5-dihydro-1H-pyrazole-1-carboxamide
• Formula: C16 H13 F2 N3 O
• Calculated formula: C16 H13 F2 N3 O
• SMILES: Fc1ccc(C2=NN(C(=O)N)C(C2)c2ccc(F)cc2)cc1
• Title of publication: Synthesis, Characterization and Crystal Structures of 3,5-Bis(4-fluorophenyl)-4,5-dihydro-1H-pyrazole-1-carboxamide and 3,5-Bis(4-fluorophenyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide
• Authors of publication: Jasinski, Jerry P.; Golen, James A.; Samshuddin, Seranthimata; Narayana, Badiadka; Yathirajan, Hemmige S.
• Journal of publication: Crystals
• Year of publication: 2012
• Journal volume: 2
• Journal issue: 3
• Pages of publication: 1108 - 1115
• a: 17.6219 ± 0.0006 Å
• b: 10.8735 ± 0.0003 Å
• c: 15.3216 ± 0.0005 Å
• α: 90°
• β: 102.864 ± 0.003°
• γ: 90°
• Cell volume: 2862.11 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0655
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1333
• Weighted residual factors for all reflections included in the refinement: 0.1441
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No