Information card for entry 2237497

Structure parameters

• Chemical name: 5-(4-Fluorophenyl)-3-(4-methylphenyl)-4,5-dihydro-1<i>H</i>-pyrazole-1-carbothioamide
• Formula: C17 H16 F N3 S
• Calculated formula: C17 H16 F N3 S
• SMILES: S=C(N1N=C(CC1c1ccc(F)cc1)c1ccc(cc1)C)N
• Title of publication: 5-(4-Fluorophenyl)-3-(4-methylphenyl)-4,5-dihydro-1<i>H</i>-pyrazole-1-carbothioamide
• Authors of publication: Abdel-Wahab, Bakr F.; Mohamed, Hanan A.; Khidre, Rizk E.; 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: o385 - o386
• a: 14.4154 ± 0.001 Å
• b: 11.3197 ± 0.0009 Å
• c: 9.5575 ± 0.0008 Å
• α: 90°
• β: 103.991 ± 0.008°
• γ: 90°
• Cell volume: 1513.3 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0775
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes