Information card for entry 7711064

Structure parameters

• Formula: C8 H4 As I S2
• Calculated formula: C8 H4 As I S2
• SMILES: I[As]1c2c(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: 14.2923 ± 0.001 Å
• b: 4.9794 ± 0.0004 Å
• c: 28.392 ± 0.0017 Å
• α: 90°
• β: 91.379 ± 0.006°
• γ: 90°
• Cell volume: 2020 ± 0.2 ų
• Cell temperature: 298.15 K
• Ambient diffraction temperature: 298.15 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0359
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0707
• Weighted residual factors for all reflections included in the refinement: 0.0735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No