Information card for entry 4116545

Structure parameters

• Chemical name: 4'',3'''-dimethyl-2,2':5,2'':5'',2''':5''',2'''':5'''',2'''''.- sexithiophene
• Formula: C26 H18 S6
• Calculated formula: C26 H18 S6
• SMILES: s1c(ccc1)c1sc(cc1)c1sc(c(c1)C)c1sc(cc1C)c1sc(cc1)c1sccc1
• Title of publication: Solid-State Conformation, Molecular Packing, and Electrical and Optical Properties of Processable β-Methylated Sexithiophenes
• Authors of publication: Giovanna Barbarella; Massimo Zambianchi; Luciano Antolini; Paolo Ostoja; Piera Maccagnani; Alessandro Bongini; Elisabeth A. Marseglia; Emilio Tedesco; Giuseppe Gigli; Roberto Cingolani
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1999
• Journal volume: 121
• Pages of publication: 8920 - 8926
• a: 12.2029 ± 0.0015 Å
• b: 7.5521 ± 0.0012 Å
• c: 25.833 ± 0.003 Å
• α: 90 ± 0.015°
• β: 98.344 ± 0.012°
• γ: 90 ± 0.011°
• Cell volume: 2355.5 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1143
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for all reflections: 0.2011
• Weighted residual factors for significantly intense reflections: 0.1576
• Goodness-of-fit parameter for all reflections: 1.032
• Goodness-of-fit parameter for significantly intense reflections: 1.083
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No