Information card for entry 2214325

Structure parameters

• Chemical name: 1-[2-(2-Thienylcarbonyl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium chloride
• Formula: C18 H20 Cl F3 N2 O S
• Calculated formula: C18 H20 Cl F3 N2 O S
• Title of publication: 1-[2-(2-Thienylcarbonyl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium chloride
• Authors of publication: Chen, Xue-Jun; Tan, Sheng; Shang, Zhen-Hua; Feng, Guang-Bin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3285 - o3285
• a: 10.5715 ± 0.0014 Å
• b: 10.4989 ± 0.0014 Å
• c: 34.966 ± 0.008 Å
• α: 90°
• β: 90.04 ± 0.006°
• γ: 90°
• Cell volume: 3880.8 ± 1.1 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 7
• 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: 0.1584
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1468
• Weighted residual factors for all reflections included in the refinement: 0.1873
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes