Information card for entry 2234212

Structure parameters

• Chemical name: <i>N</i>-(4-Chlorobutanoyl)-<i>N</i>'-[2-(trifluoromethyl)phenyl]thiourea
• Formula: C12 H12 Cl F3 N2 O S
• Calculated formula: C12 H12 Cl F3 N2 O S
• SMILES: ClCCCC(=O)NC(=S)Nc1c(cccc1)C(F)(F)F
• Title of publication: <i>N</i>-(4-Chlorobutanoyl)-<i>N</i>'-[2-(trifluoromethyl)phenyl]thiourea
• Authors of publication: Yusof, Mohd Sukeri Mohd; Embong, Nur Farhana; Arshad, Suhana; Razak, Ibrahim Abdul
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1029
• a: 7.8622 ± 0.0001 Å
• b: 8.9073 ± 0.0001 Å
• c: 11.0341 ± 0.0001 Å
• α: 113.687 ± 0.001°
• β: 103.419 ± 0.001°
• γ: 95.653 ± 0.001°
• Cell volume: 672.175 ± 0.015 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0353
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.0779
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes