Information card for entry 2239418

Structure parameters

• Chemical name: 3-(4-Hexyloxyphenyl)-1,2,4-triazolo[3,4-<i>b</i>]benzothiazole
• Formula: C20 H21 N3 O S
• Calculated formula: C20 H21 N3 O S
• SMILES: CCCCCCOc1ccc(cc1)c1nnc2n1c1ccccc1s2
• Title of publication: 3-(4-Hexyloxyphenyl)-1,2,4-triazolo[3,4-<i>b</i>]benzothiazole
• Authors of publication: Schollmeyer, Dieter; Detert, Heiner
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 3
• Pages of publication: o247
• a: 10.7369 ± 0.0004 Å
• b: 9.177 ± 0.0003 Å
• c: 35.6567 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3513.3 ± 0.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0573
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes