Information card for entry 4001830

Structure parameters

• Formula: C20 H12 O
• Calculated formula: C20 H12 O
• SMILES: o1c2c(ccc3ccccc23)c2c1c1c(cc2)cccc1
• 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: 14.4807 ± 0.0004 Å
• b: 4.55923 ± 0.00011 Å
• c: 20.7613 ± 0.0006 Å
• α: 90°
• β: 110.159 ± 0.008°
• γ: 90°
• Cell volume: 1286.71 ± 0.09 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for all reflections included in the refinement: 0.1394
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No