Information card for entry 1518156

Structure parameters

• Common name: Beta-ethano-linked tris(sexithienyl) cage
• Formula: C154 H192 S18
• Calculated formula: C146 H164 S18
• SMILES: C12(C)c3sc(cc3)c3sc(c(c3CCCCCC)CCCCCC)c3sc4c(c3)CCc3c4sc(c3)c3sc(c(c3CCCCCC)CCCCCC)c3sc(C(C)(c4sc(c5sc(c6sc7c8sc(c9sc(c%10sc1cc%10)c(c9CCCCCC)CCCCCC)cc8CCc7c6)c(c5CCCCCC)CCCCCC)cc4)c1sc(c4sc(c5sc6c7sc(c8sc(c9sc2cc9)c(c8CCCCCC)CCCCCC)cc7CCc6c5)c(c4CCCCCC)CCCCCC)cc1)cc3
• Title of publication: Synthesis of sexithiophene-bridged cage compound: a new class of three-dimensionally expanded oligothiophenes.
• Authors of publication: Adachi, Kazuhiko; Hirao, Yasukazu; Matsumoto, Kouzou; Kubo, Takashi; Kurata, Hiroyuki
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 22
• Pages of publication: 5870 - 5873
• a: 13.3862 ± 0.0017 Å
• b: 23.118 ± 0.003 Å
• c: 26.137 ± 0.003 Å
• α: 77.272 ± 0.003°
• β: 88.52 ± 0.003°
• γ: 86.926 ± 0.003°
• Cell volume: 7877.5 ± 1.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.195
• Residual factor for significantly intense reflections: 0.083
• Weighted residual factors for significantly intense reflections: 0.217
• Weighted residual factors for all reflections included in the refinement: 0.2405
• Goodness-of-fit parameter for all reflections included in the refinement: 0.829
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No