Information card for entry 7213108

Structure parameters

• Chemical name: 3,3'''''-bis(butylthio)-2,2':5,,2'':5'',2''':5''',2'''':5'''',2'''''- -sexithiophene
• Formula: C32 H30 S8
• Calculated formula: C32 H30 S8
• SMILES: c1(c2ccc(c3sc(cc3)c3ccc(c4ccc(c5c(ccs5)SCCCC)s4)s3)s2)sccc1SCCCC
• Title of publication: Synthesis, structural characterization and electronic properties of 3,3″″′-bis(butylsulfanyl)-2,2′∶5′,2″∶5″,2‴∶5‴,2″″∶5″″,2‴″-sexithiophene
• Authors of publication: Antolini, Luciano; Borsari, Marco; Goldoni, Francesca; Iarossi, Dario; Mucci, Adele; Schenetti, Luisa
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 1999
• Journal issue: 21
• Pages of publication: 3207
• a: 13.684 ± 0.002 Å
• b: 5.827 ± 0.001 Å
• c: 20.132 ± 0.003 Å
• α: 90 ± 0.02°
• β: 91.76 ± 0.02°
• γ: 90 ± 0.02°
• Cell volume: 1604.5 ± 0.4 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/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1109
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for all reflections: 0.1759
• Weighted residual factors for significantly intense reflections: 0.1482
• Goodness-of-fit parameter for all reflections: 0.979
• Goodness-of-fit parameter for significantly intense reflections: 1.152
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No