Information card for entry 2206058

Structure parameters

• Chemical name: 4-(4-bromo-5-methylthiophen-2-yl)pyridine
• Formula: C10 H8 Br N S
• Calculated formula: C10 H8 Br N S
• SMILES: Brc1cc(sc1C)c1ccncc1
• Title of publication: 4-(4-Bromo-5-methylthiophen-2-yl)pyridine
• Authors of publication: Xu, Fengying; Chen, Zihui; Zhang, Fushi; Wang, Ru-Ji; Zhao, Fuqun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o1672 - o1673
• a: 12.726 ± 0.004 Å
• b: 11.629 ± 0.004 Å
• c: 13.705 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2028.2 ± 1.2 ų
• Cell temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0976
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes