Information card for entry 7711070

Structure parameters

• Formula: C17 H15 As S2
• Calculated formula: C17 H15 As S2
• SMILES: [As]1(c2c(scc2)c2sccc12)c1c(cc(cc1C)C)C
• 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: 8.3425 ± 0.0005 Å
• b: 14.0161 ± 0.0008 Å
• c: 14.5941 ± 0.0008 Å
• α: 69.81 ± 0.005°
• β: 80.161 ± 0.005°
• γ: 79.863 ± 0.005°
• Cell volume: 1565.38 ± 0.16 ų
• Cell temperature: 93.15 K
• Ambient diffraction temperature: 93.15 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0545
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No