Information card for entry 7226008

Structure parameters

• Formula: C60 H36 S4
• Calculated formula: C60 H36 S4
• Title of publication: Bisanthra-thianthrene: synthesis, structure and oxidation properties
• Authors of publication: Yamada, Hiroko; Yamashita, Masataka; Hayashi, Hironobu; Suzuki, Mitsuharu; Kuzuhara, Daiki; Yuasa, Junpei; Kawai, Tsuyoshi; Aratani, Naoki
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 9.6722 ± 0.0006 Å
• b: 26.7274 ± 0.0015 Å
• c: 11.2684 ± 0.0006 Å
• α: 90°
• β: 106.882 ± 0.0012°
• γ: 90°
• Cell volume: 2787.5 ± 0.3 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1434
• Residual factor for significantly intense reflections: 0.0772
• Weighted residual factors for significantly intense reflections: 0.1911
• Weighted residual factors for all reflections included in the refinement: 0.2263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No