Information card for entry 4028325

Structure parameters

• Formula: C22 H20 S7 Si2
• Calculated formula: C22 H20 S7 Si2
• SMILES: s1c2c3c(sc2c2c4c5sc6sc([Si](C)(C)C)cc6c5sc4sc12)sc([Si](C)(C)C)c3
• 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: 19.431 ± 0.005 Å
• b: 11.786 ± 0.003 Å
• c: 11.53 ± 0.003 Å
• α: 90°
• β: 102.154 ± 0.004°
• γ: 90°
• Cell volume: 2581.3 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0928
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1228
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No