Information card for entry 7711066

Structure parameters

• Formula: C15 H11 As O S2
• Calculated formula: C15 H11 As O S2
• SMILES: [As]1(c2ccc(OC)cc2)c2c(scc2)c2sccc12
• Title of publication: 4-Aryldithieno[3,2-b:2′,3′-d]arsoles: effects of the As-substituent on the structure, photophysical properties, and stability
• Authors of publication: Takahara, Chisa; Iwasaki, Suzuka; Kihara, Hyota; Miyake, Yusuke; Imoto, Hiroaki; Naka, Kensuke
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 10.7286 ± 0.0006 Å
• b: 16.4945 ± 0.001 Å
• c: 8.178 ± 0.0006 Å
• α: 90°
• β: 100.394 ± 0.007°
• γ: 90°
• Cell volume: 1423.45 ± 0.16 ų
• Cell temperature: 93.15 K
• Ambient diffraction temperature: 93.15 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0261
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0668
• Weighted residual factors for all reflections included in the refinement: 0.0672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No