Information card for entry 4001832

Structure parameters

• Formula: C20 H12 S
• Calculated formula: C20 H12 S
• SMILES: c1ccc2c(c1)c1sc3c(c1cc2)ccc1c3cccc1
• Title of publication: Dinaphtho[1,2-b:2′,1′-d]chalcogenophenes: Comprehensive Investigation of the Effect of the Chalcogen Atoms in the Phenacene-Type π-Electronic Cores
• Authors of publication: Mitsui, Chikahiko; Okamoto, Toshihiro; Matsui, Hiroyuki; Yamagishi, Masakazu; Matsushita, Takeshi; Soeda, Junshi; Miwa, Kazumoto; Sato, Hiroyasu; Yamano, Akihito; Uemura, Takafumi; Takeya, Jun
• Journal of publication: Chemistry of Materials
• Year of publication: 2013
• Journal volume: 25
• Journal issue: 20
• Pages of publication: 3952
• a: 6.9337 ± 0.0017 Å
• b: 26.576 ± 0.007 Å
• c: 7.5281 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1387.2 ± 0.6 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 3
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.2875
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No