Information card for entry 7203145

Structure parameters

• Chemical name: Dodecithiophene
• Formula: C120 H170 S12
• Calculated formula: C120 H170 S12
• SMILES: c1cc(c(c2ccc(c3sc(cc3)c3sc(cc3CCCCCCCCCCCC)c3sc(c(c3)CCCCCCCCCCCC)c3sc(cc3)c3sc(c4sc(c5sc(c6sc(c7ccc(c8c(ccs8)CCCCCCCCCCCC)s7)cc6)c(c5)CCCCCCCCCCCC)cc4CCCCCCCCCCCC)cc3)s2)s1)CCCCCCCCCCCC
• Title of publication: The longest oligothiophene ever examined by X-ray structure analysis
• Authors of publication: Azumi, Reiko; Mena-Osteritz, Elena; Boese, Roland; Benet-Buchholz, Jordi; Bäuerle, Peter
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2006
• Journal volume: 16
• Journal issue: 8
• Pages of publication: 728
• a: 9.617 ± 0.003 Å
• b: 13.895 ± 0.003 Å
• c: 21.695 ± 0.006 Å
• α: 87.83 ± 0.011°
• β: 84.549 ± 0.009°
• γ: 72.903 ± 0.01°
• Cell volume: 2758.3 ± 1.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1777
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1445
• Goodness-of-fit parameter for all reflections included in the refinement: 0.796
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No