Information card for entry 4026323

Structure parameters

• Common name: C8BTT-dimer
• Chemical name: C8BTT-dimer
• Formula: C56 H74 S6
• Calculated formula: C56 H74 S6
• SMILES: s1c(cc2c3sc(cc3c3sc(cc3c12)CCCCCCCC)CCCCCCCC)c1sc2c(c1)c1sc(cc1c1sc(cc21)CCCCCCCC)CCCCCCCC
• Title of publication: Synthesis and Characterization of Benzo[1,2-b:3,4-b':5,6-b'']trithiophene (BTT) Oligomers
• Authors of publication: Tomoya Kashiki; Masahiro Kohara; Itaru Osaka; Eigo Miyazaki; Kazuo Takimiya
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 4061 - 4070
• a: 10.255 ± 0.005 Å
• b: 15.864 ± 0.007 Å
• c: 17.626 ± 0.008 Å
• α: 66.049 ± 0.012°
• β: 84.591 ± 0.015°
• γ: 89.059 ± 0.016°
• Cell volume: 2608 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1029
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.1781
• Weighted residual factors for all reflections included in the refinement: 0.2286
• Goodness-of-fit parameter for all reflections included in the refinement: 0.749
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No