Information card for entry 8105640

Structure parameters

• Formula: C9 H8 F N3 S
• Calculated formula: C9 H8 F N3 S
• SMILES: S=C1N(C(=NN1)c1ccc(F)cc1)C
• Title of publication: Crystal structure of 5-(4-fluorophenyl)-4-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione, C9H8FN3S
• Authors of publication: Aouad, Mohamed Reda; Messali, Mouslim; Alharbi, Khalid; 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: 345 - 346
• a: 15.8636 ± 0.0006 Å
• b: 7.6641 ± 0.0003 Å
• c: 16.4472 ± 0.0007 Å
• α: 90°
• β: 106.016 ± 0.002°
• γ: 90°
• Cell volume: 1922.04 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• 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: 0.0358
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No