Information card for entry 4129294

Structure parameters

• Common name: 1
• Formula: C112 H144 S8
• Calculated formula: C112 H144 S8
• SMILES: C1#Cc2c(c(c(C#Cc3sc(c(c3CCCC)CCCC)C#Cc3sc(c(c3CCCC)CCCC)C#Cc3sc(C#Cc4c(c(c(C#Cc5sc(c(c5CCCC)CCCC)C#Cc5sc(c(c5CCCC)CCCC)C#Cc5sc1c(c5CCCC)CCCC)s4)CCCC)CCCC)c(c3CCCC)CCCC)s2)CCCC)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: 13.974 ± 0.002 Å
• b: 14.476 ± 0.003 Å
• c: 15.636 ± 0.003 Å
• α: 111.929 ± 0.002°
• β: 102.116 ± 0.002°
• γ: 106.974 ± 0.002°
• Cell volume: 2618.7 ± 0.8 ų
• Cell temperature: 173 ± 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: 0.0967
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.1555
• Weighted residual factors for all reflections included in the refinement: 0.179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No