Information card for entry 4116546

Structure parameters

• Chemical name: 4',3'',4''',3''''-tetramethyl-2,2':5,2'':5'',2''':5''',2'''':5'''',2'''''.- sexithiophene (monoclinic form)
• Formula: C28 H22 S6
• Calculated formula: C28 H22 S6
• SMILES: s1c(c2sc(c3c(cc(s3)c3sc(c(c3)C)c3sc(c4sccc4)cc3C)C)c(c2)C)ccc1
• 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: 42.629 ± 0.003 Å
• b: 7.7776 ± 0.0005 Å
• c: 7.8672 ± 0.0009 Å
• α: 90 ± 0.008°
• β: 98.036 ± 0.007°
• γ: 90 ± 0.007°
• Cell volume: 2582.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0695
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for all reflections: 0.1632
• Weighted residual factors for significantly intense reflections: 0.1244
• Goodness-of-fit parameter for all reflections: 1.053
• Goodness-of-fit parameter for significantly intense reflections: 1.052
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No