Information card for entry 4129293

Structure parameters

• Common name: 1
• Formula: C112 H148 S8
• Calculated formula: C112 H148 S8
• SMILES: s1c2C=Cc3sc(C#Cc4sc(C#Cc5sc(C#Cc6c(c(c(C=Cc7sc(C#Cc8sc(C#Cc9sc(C#Cc1c(c2CCCC)CCCC)c(c9CCCC)CCCC)c(c8CCCC)CCCC)c(c7CCCC)CCCC)s6)CCCC)CCCC)c(c5CCCC)CCCC)c(c4CCCC)CCCC)c(c3CCCC)CCCC
• Title of publication: Synthesis, structures, and photophysical properties of π-expanded oligothiophene 8-mers and their Saturn-like C₆₀ complexes.
• Authors of publication: Shimizu, Hideyuki; Cojal González, José D; Hasegawa, Masashi; Nishinaga, Tohru; Haque, Tahmina; Takase, Masayoshi; Otani, Hiroyuki; Rabe, Jürgen P; Iyoda, Masahiko
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 11
• Pages of publication: 3877 - 3885
• a: 13.862 ± 0.003 Å
• b: 14.0765 ± 0.0015 Å
• c: 15.5813 ± 0.0016 Å
• α: 111.051 ± 0.001°
• β: 103.129 ± 0.002°
• γ: 103.273 ± 0.002°
• Cell volume: 2596.3 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1144
• Residual factor for significantly intense reflections: 0.0747
• Weighted residual factors for significantly intense reflections: 0.1987
• Weighted residual factors for all reflections included in the refinement: 0.2343
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No