Information card for entry 7131015

Structure parameters

• Formula: C17 H9 P S2
• Calculated formula: C17 H9 P S2
• SMILES: s1c2c(c3pc4c5c(sc4cc13)cccc5)cccc2
• 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: 14.6391 ± 0.0006 Å
• b: 3.90201 ± 0.00015 Å
• c: 23.5802 ± 0.001 Å
• α: 90°
• β: 99.7137 ± 0.0012°
• γ: 90°
• Cell volume: 1327.64 ± 0.09 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0547
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No