Information card for entry 2233521

Structure parameters

• Chemical name: 3-(4-Chlorophenyl)-5-(thiophen-2-yl)-4,5-dihydro-1<i>H</i>-pyrazole-1-carbothioamide
• Formula: C14 H12 Cl N3 S2
• Calculated formula: C14 H12 Cl N3 S2
• SMILES: Clc1ccc(cc1)C1=NN(C(C1)c1cccs1)C(=S)N
• Title of publication: 3-(4-Chlorophenyl)-5-(thiophen-2-yl)-4,5-dihydro-1<i>H</i>-pyrazole-1-carbothioamide
• Authors of publication: Fun, Hoong-Kun; Suwunwong, Thitipone; Chantrapromma, Suchada
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o259 - o260
• a: 6.7784 ± 0.0003 Å
• b: 25.2104 ± 0.0011 Å
• c: 8.4628 ± 0.0004 Å
• α: 90°
• β: 90.339 ± 0.002°
• γ: 90°
• Cell volume: 1446.15 ± 0.11 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0543
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1327
• Weighted residual factors for all reflections included in the refinement: 0.1384
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes