Information card for entry 2019003

Structure parameters

• Chemical name: (<i>E</i>)-2-(1,3-Benzothiazol-2-yl)-3-(4-fluorophenyl)acrylonitrile
• Formula: C16 H9 F N2 S
• Calculated formula: C16 H9 F N2 S
• SMILES: N#CC(=C\c1ccc(cc1)F)/c1nc2c(s1)cccc2
• Title of publication: (<i>E</i>)-2-(1,3-Benzothiazol-2-yl)-3-(4-fluorophenyl)acrylonitrile: a chain of π-stacked hydrogen-bonded rings
• Authors of publication: Trilleras, Jorge; Velásquez, Kelly; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 6
• Pages of publication: 671 - 673
• a: 8.2432 ± 0.0012 Å
• b: 13.327 ± 0.003 Å
• c: 11.6819 ± 0.0019 Å
• α: 90°
• β: 99.743 ± 0.011°
• γ: 90°
• Cell volume: 1264.8 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0901
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes