Information card for entry 8107418

Structure parameters

• Formula: C18 H17 Br F3 N3 S
• Calculated formula: C18 H17 Br F3 N3 S
• Title of publication: Crystal structure of N-(4-bromophenyl)-4-[3-(trifluoromethyl)phenyl]-piperazine-1-carbothioamide, C18H17BrF3N3S
• Authors of publication: Al-Sanea, Mohammad M.; Blacque, Olivier; Mohamed, Ahmed A. B.; Tiekink, Edward R. T.; El-Emam, Ali A.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2023
• Journal volume: 238
• Journal issue: 2
• Pages of publication: 285 - 288
• a: 8.638 ± 0.0002 Å
• b: 14.5082 ± 0.0003 Å
• c: 14.8 ± 0.0003 Å
• α: 98.177 ± 0.002°
• β: 97.015 ± 0.002°
• γ: 91.111 ± 0.002°
• Cell volume: 1820.89 ± 0.07 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0317
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No