Information card for entry 2241639

Structure parameters

• Chemical name: (<i>Z</i>)-5-[2-(Benzo[<i>b</i>]thiophen-2-yl)-1-(3,5-dimethoxyphenyl)ethenyl]-1<i>H</i>-tetrazole methanol monosolvate
• Formula: C20 H20 N4 O3 S
• Calculated formula: C20 H20 N4 O3 S
• Title of publication: Crystal structures of (<i>Z</i>)-5-[2-(benzo[<i>b</i>]thiophen-2-yl)-1-(3,5-dimethoxyphenyl)ethenyl]-1<i>H</i>-tetrazole and (<i>Z</i>)-5-[2-(benzo[<i>b</i>]thiophen-3-yl)-1-(3,4,5-trimethoxyphenyl)ethenyl]-1<i>H</i>-tetrazole
• Authors of publication: Penthala, Narsimha Reddy; Yadlapalli, Jaishankar K. B.; Parkin, Sean; Crooks, Peter A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 5
• Pages of publication: 652 - 655
• a: 18.2226 ± 0.0004 Å
• b: 13.7954 ± 0.0005 Å
• c: 15.5594 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3911.4 ± 0.2 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0432
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes