Information card for entry 2228452

Structure parameters

• Chemical name: 6-(Adamantan-1-yl)-3-(3-fluorophenyl)-1,2,4- triazolo[3,4-<i>b</i>][1,3,4]thiadiazole
• Formula: C19 H19 F N4 S
• Calculated formula: C19 H19 F N4 S
• Title of publication: 6-(Adamantan-1-yl)-3-(3-fluorophenyl)-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazole
• Authors of publication: Khan, Mahmood-ul-Hassan; Hameed, Shahid; Akhtar, Tashfeen; Stoeckli-Evans, Helen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3215 - o3216
• a: 11.6385 ± 0.0016 Å
• b: 6.6555 ± 0.0005 Å
• c: 11.6634 ± 0.0016 Å
• α: 90°
• β: 117.379 ± 0.014°
• γ: 90°
• Cell volume: 802.2 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0481
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0693
• Weighted residual factors for all reflections included in the refinement: 0.0736
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes