Information card for entry 2207857

Structure parameters

• Chemical name: 3-Bromomethyl-5-chloro-2-benzothiophene
• Formula: C9 H6 Br Cl S
• Calculated formula: C9 H6 Br Cl S
• SMILES: BrCc1c2c(sc1)ccc(Cl)c2
• Title of publication: 3-Bromomethyl-5-chloro-2-benzothiophene
• Authors of publication: Yuan, Yan-Qin; Guo, Sheng-Rong; Zen-Nian Shu; Yong-Bing Gu; Jian-Jun Mo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o77 - o78
• a: 7.2891 ± 0.0009 Å
• b: 13.6044 ± 0.0016 Å
• c: 9.4539 ± 0.0012 Å
• α: 90°
• β: 96.946 ± 0.002°
• γ: 90°
• Cell volume: 930.6 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0345
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0726
• Weighted residual factors for all reflections included in the refinement: 0.0749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes