Information card for entry 8105639

Structure parameters

• Formula: C11 H8 F4 N4 S
• Calculated formula: C11 H8 F4 N4 S
• SMILES: S=C1NN=C(N1/N=C/c1c(c(ccc1)C(F)(F)F)F)C
• Title of publication: Crystal structure of (E)-4-((2-fluoro-3-(trifluoromethyl)benzylidene)amino)-3-methyl-1H-1,2,4-triazole-5(4H)-thione, C11H8F4N4S
• Authors of publication: Aouad, Mohamed Reda; Messali, Mouslim; Rezki, Nadjet; Zarrouk, Abdelkader; Warad, Ismail
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 234
• Journal issue: 2
• Pages of publication: 343 - 344
• a: 4.4773 ± 0.0004 Å
• b: 14.1089 ± 0.0011 Å
• c: 20.1449 ± 0.0016 Å
• α: 90°
• β: 95.425 ± 0.004°
• γ: 90°
• Cell volume: 1266.85 ± 0.18 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 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: 0.0437
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No