Information card for entry 1518157

Structure parameters

• Common name: Beta-ethano-linked bis(sexithienyl) cycle
• Formula: C106 H136 S12
• Calculated formula: C106 H136 S12
• SMILES: s1c2C(C)(C)c3sc(c4sc(c5sc6c7sc(c8sc(c9sc(C(c%10sc(c%11sc(c%12sc%13c%14sc(c%15sc(c1cc2)c(c%15CCCCCC)CCCCCC)cc%14CCc%13c%12)c(c%11CCCCCC)CCCCCC)cc%10)(C)C)cc9)c(c8CCCCCC)CCCCCC)cc7CCc6c5)c(c4CCCCCC)CCCCCC)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: 14.1021 ± 0.0009 Å
• b: 14.456 ± 0.0009 Å
• c: 15.5321 ± 0.0016 Å
• α: 100.882 ± 0.0015°
• β: 113.427 ± 0.0016°
• γ: 110 ± 0.003°
• Cell volume: 2529.1 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0836
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for significantly intense reflections: 0.1813
• Weighted residual factors for all reflections included in the refinement: 0.1938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No