Information card for entry 7131016

Structure parameters

• Formula: C18 H10 S2
• Calculated formula: C18 H10 S2
• Title of publication: Phosphaacene as a structural analogue of thienoacenes for organic semiconductors
• Authors of publication: Matsuo, Kyohei; Okumura, Rina; Hayashi, Hironobu; Aratani, Naoki; Jinnai, Seihou; Ie, Yutaka; Saeki, Akinori; Yamada, Hiroko
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 26.5674 ± 0.0011 Å
• b: 3.90265 ± 0.00014 Å
• c: 12.4158 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1287.31 ± 0.09 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103.15 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0524
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No