Information card for entry 2214735

Structure parameters

• Chemical name: 3-(4-Fluorobenzyl)-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5(4H)-thione
• Formula: C16 H14 F N3 O S
• Calculated formula: C16 H14 F N3 O S
• SMILES: S=C1N(c2c(OC)cccc2)C(=NN1)Cc1ccc(F)cc1
• Title of publication: 3-(4-Fluorobenzyl)-4-(2-methoxyphenyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: Raja Ansar Hussain Khan; Rashid Iqbal; Habib-ur-Rehman; Ghulam Qadeer; Wai-Yeung Wong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3501 - o3501
• a: 7.491 ± 0.0007 Å
• b: 16.1656 ± 0.0015 Å
• c: 12.9147 ± 0.0012 Å
• α: 90°
• β: 91.956 ± 0.002°
• γ: 90°
• Cell volume: 1563 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.0431
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes