Information card for entry 2242329

Structure parameters

• Chemical name: 2-(5-Bromothiophen-2-yl)acetonitrile
• Formula: C6 H4 Br N S
• Calculated formula: C6 H4 Br N S
• SMILES: Brc1sc(cc1)CC#N
• Title of publication: Crystal structure and Hirshfeld analysis of 2-(5-bromothiophen-2-yl)acetonitrile
• Authors of publication: Pappenfus, Ted M.; Wood, Tiana L.; Morey, Joseph L.; Wilcox, Wyatt D.; Janzen, Daron E.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 2
• Pages of publication: 189 - 192
• a: 9.775 ± 0.004 Å
• b: 7.278 ± 0.003 Å
• c: 10.698 ± 0.004 Å
• α: 90°
• β: 110.933 ± 0.008°
• γ: 90°
• Cell volume: 710.8 ± 0.5 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.0576
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes