Information card for entry 8107348

Structure parameters

• Formula: C14 H18 F3 N3 S
• Calculated formula: C14 H18 F3 N3 S
• Title of publication: Crystal structure of N-ethyl-4-[3-(trifluoromethyl)-phenyl]piperazine-1-carbothioamide, C14H18F3N3S
• Authors of publication: Al-Wahaibi, Lamya H.; Blacque, Olivier; Al-Shaalan, Nora H.; 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: 1
• Pages of publication: 45 - 47
• a: 4.61919 ± 0.00004 Å
• b: 29.1507 ± 0.0003 Å
• c: 11.27803 ± 0.0001 Å
• α: 90°
• β: 94.4768 ± 0.0008°
• γ: 90°
• Cell volume: 1513.98 ± 0.02 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 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: 0.0603
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1564
• Weighted residual factors for all reflections included in the refinement: 0.1579
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No