Information card for entry 2205507

Structure parameters

• Chemical name: 2-(4-Bromophenyl)-5-(3,4-dimethoxyphenyl)-3,4-dimethylthiophene
• Formula: C20 H19 Br O2 S
• Calculated formula: C20 H19 Br O2 S
• SMILES: Brc1ccc(c2sc(c(c2C)C)c2cc(OC)c(OC)cc2)cc1
• Title of publication: 2-(4-Bromophenyl)-5-(3,4-dimethoxyphenyl)-3,4-dimethylthiophene
• Authors of publication: Lei, Yingjie; Shi, Jixian; Yu, Mei; Zheng, Xiufang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o873 - o874
• a: 16.544 ± 0.002 Å
• b: 15.0056 ± 0.0019 Å
• c: 7.3884 ± 0.001 Å
• α: 90°
• β: 100.22 ± 0.002°
• γ: 90°
• Cell volume: 1805.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0913
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes