Information card for entry 2238499

Structure parameters

• Chemical name: (<i>E</i>)-3-(4-Bromo-5-methylthiophen-2-yl)acrylonitrile
• Formula: C8 H6 Br N S
• Calculated formula: C8 H6 Br N S
• SMILES: N#C/C=C/c1cc(c(s1)C)Br
• Title of publication: (<i>E</i>)-3-(4-Bromo-5-methylthiophen-2-yl)acrylonitrile
• Authors of publication: El-Hiti, Gamal A.; Smith, Keith; Balakit, Asim A.; Masmali, Ali; Kariuki, Benson M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 9
• Pages of publication: o1385
• a: 6.1347 ± 0.0005 Å
• b: 7.1124 ± 0.0003 Å
• c: 19.8245 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 864.99 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.1204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes