Information card for entry 1547730

Structure parameters

• Formula: C27 H24 S6
• Calculated formula: C27 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: 39.0759 ± 0.0005 Å
• b: 39.0759 ± 0.0005 Å
• c: 7.99482 ± 0.00013 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 10572 ± 0.3 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 3
• Space group number: 143
• Hermann-Mauguin space group symbol: P 3
• Hall space group symbol: P 3
• Residual factor for all reflections: 0.0923
• Residual factor for significantly intense reflections: 0.0831
• Weighted residual factors for significantly intense reflections: 0.2176
• Weighted residual factors for all reflections included in the refinement: 0.2465
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No