Information card for entry 2225119

Structure parameters

• Chemical name: 7-[4-(4-Fluorophenyl)-2-methylsulfanyl-1<i>H</i>-imidazol- 5-yl]tetrazolo[1,5-<i>a</i>]pyridine
• Formula: C15 H11 F N6 S
• Calculated formula: C15 H11 F N6 S
• SMILES: S(c1nc(c2ccn3nnnc3c2)c([nH]1)c1ccc(F)cc1)C
• Title of publication: 7-[4-(4-Fluorophenyl)-2-methylsulfanyl-1<i>H</i>-imidazol-5-yl]tetrazolo[1,5-<i>a</i>]pyridine
• Authors of publication: Selig, Roland; Schollmeyer, Dieter; Schlosser, Joachim; Albrecht, Wolfgang; Laufer, Stefan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o451
• a: 9.8342 ± 0.0007 Å
• b: 18.1908 ± 0.0006 Å
• c: 8.2374 ± 0.0007 Å
• α: 90°
• β: 100.292 ± 0.003°
• γ: 90°
• Cell volume: 1449.89 ± 0.17 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 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: 0.0432
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes