Information card for entry 4028326

Structure parameters

• Formula: C11 H11 Br S3 Si
• Calculated formula: C11 H11 Br S3 Si
• SMILES: C[Si](c1cc2c(s1)sc1c2scc1Br)(C)C
• Title of publication: Synthesis and Structure of Bull's Horn-Shaped Oligothienoacene with Seven Fused Thiophene Rings
• Authors of publication: Huiliang Sun; Jianwu Shi; Zilong Zhang; Sheng Zhang; Zhaoli Liang; Shisheng Wan; Yanxiang Cheng; Hua Wang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 6271 - 6275
• a: 10.271 ± 0.009 Å
• b: 7.222 ± 0.006 Å
• c: 19.244 ± 0.016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1427 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0748
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No