Information card for entry 4129296

Structure parameters

• Common name: 2_c60
• Formula: C172 H144 S8
• Calculated formula: C172 H144 S8
• 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: 17.654 ± 0.005 Å
• b: 17.88 ± 0.005 Å
• c: 35.319 ± 0.01 Å
• α: 80.634 ± 0.003°
• β: 77.456 ± 0.003°
• γ: 61.448 ± 0.003°
• Cell volume: 9536 ± 5 ų
• Cell temperature: 108 ± 2 K
• Ambient diffraction temperature: 108 ± 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: 0.2128
• Residual factor for significantly intense reflections: 0.1137
• Weighted residual factors for significantly intense reflections: 0.2811
• Weighted residual factors for all reflections included in the refinement: 0.353
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No