Information card for entry 1573231

Structure parameters

• Formula: C15 H11 As O4 S2
• Calculated formula: C15 H11 As O4 S2
• SMILES: [As]12C(=C(C(c3sccc13)c1sccc21)C(=O)OC)C(=O)OC
• Title of publication: Dithienoarsinines: stable and planar π-extended arsabenzenes.
• Authors of publication: Sumida, Akifumi; Saeki, Akinori; Matsuo, Kyohei; Naka, Kensuke; Imoto, Hiroaki
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 3
• Pages of publication: 1126 - 1135
• a: 10.403 ± 0.0004 Å
• b: 14.0494 ± 0.0005 Å
• c: 10.7101 ± 0.0004 Å
• α: 90°
• β: 99.246 ± 0.003°
• γ: 90°
• Cell volume: 1545.01 ± 0.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0359
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No