Information card for entry 4001360

Structure parameters

• Chemical name: 3,2':5',2'':5'',2''':5''',2'''':5'''',3'''''-sexithiophene
• Formula: C24 H14 S6
• Calculated formula: C24 H14 S6
• SMILES: c1scc(c1)c1ccc(s1)c1ccc(s1)c1ccc(s1)c1ccc(s1)c1cscc1
• Title of publication: Structure and Electrical Properties of Unsubstituted Oligothiophenes End-Capped at the β-Position
• Authors of publication: Chisaka, Jiro; Lu, Ming; Nagamatsu, Shuichi; Chikamatsu, Masayuki; Yoshida, Yuji; Goto, Midori; Azumi, Reiko; Yamashita, Masafumi; Yase, Kiyoshi
• Journal of publication: Chemistry of Materials
• Year of publication: 2007
• Journal volume: 19
• Journal issue: 10
• Pages of publication: 2694
• a: 22.447 ± 0.002 Å
• b: 7.7159 ± 0.0007 Å
• c: 5.9918 ± 0.0006 Å
• α: 90°
• β: 91.434 ± 0.002°
• γ: 90°
• Cell volume: 1037.45 ± 0.17 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 3
• 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: 0.0485
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1376
• Weighted residual factors for all reflections included in the refinement: 0.1511
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No