Information card for entry 1547731

Structure parameters

• Formula: C117 H24 S6
• Calculated formula: C117 H24 S6
• Title of publication: Hexathioalkyl sumanenes: An electron-donating buckybowl as a building block for supramolecular materials
• Authors of publication: Shoji, Yoshiaki; Kajitani, Takashi; Ishiwari, Fumitaka; Ding, Qiang; Sato, Hiroyasu; Anetai, Hayato; Akutagawa, Tomoyuki; Sakurai, Hidehiro; Fukushima, Takanori
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 13.7708 ± 0.0011 Å
• b: 16.9234 ± 0.0014 Å
• c: 17.1467 ± 0.0014 Å
• α: 98.334 ± 0.001°
• β: 113.332 ± 0.001°
• γ: 112.891 ± 0.001°
• Cell volume: 3162.1 ± 0.4 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 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: 0.0424
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No