Information card for entry 2237499

Structure parameters

• Chemical name: 3-(4-Chlorophenyl)-5-(4-fluorophenyl)-4,5-dihydro-1<i>H</i>-pyrazole-1-carbothioamide
• Formula: C16 H13 Cl F N3 S
• Calculated formula: C16 H13 Cl F N3 S
• SMILES: Clc1ccc(cc1)C1=NN(C(C1)c1ccc(F)cc1)C(=S)N
• Title of publication: 3-(4-Chlorophenyl)-5-(4-fluorophenyl)-4,5-dihydro-1<i>H</i>-pyrazole-1-carbothioamide
• Authors of publication: Abdel-Wahab, Bakr F.; Mohamed, Hanan A.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 3
• Pages of publication: o414 - o415
• a: 14.5402 ± 0.0009 Å
• b: 11.27 ± 0.0008 Å
• c: 9.5169 ± 0.0006 Å
• α: 90°
• β: 103.85 ± 0.006°
• γ: 90°
• Cell volume: 1514.17 ± 0.18 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• 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: 0.0622
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes