Information card for entry 2217869

Structure parameters

• Chemical name: 3-(2-Fluorophenyl)-6-(phenoxymethyl)-1,2,4-triazolo[3,4- <i>b</i>][1,3,4]thiadiazole
• Formula: C16 H11 F N4 O S
• Calculated formula: C16 H11 F N4 O S
• SMILES: n1c(sc2nnc(n12)c1ccccc1F)COc1ccccc1
• Title of publication: 3-(2-Fluorophenyl)-6-(phenoxymethyl)-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazole
• Authors of publication: Holm, Melanie; Schollmeyer, Dieter; Laufer, Stefan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 4
• Pages of publication: o700
• a: 10.8551 ± 0.0006 Å
• b: 12.1899 ± 0.0003 Å
• c: 11.6667 ± 0.0006 Å
• α: 90°
• β: 110.857 ± 0.005°
• γ: 90°
• Cell volume: 1442.61 ± 0.12 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0493
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1336
• Weighted residual factors for all reflections included in the refinement: 0.1354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes