Information card for entry 1573224

Structure parameters

• Formula: C9 H5 As S2
• Calculated formula: C9 H5 As S2
• SMILES: [as]1c2sccc2cc2c1scc2
• 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: 10.5045 ± 0.0011 Å
• b: 6.2032 ± 0.0005 Å
• c: 13.9819 ± 0.0013 Å
• α: 90°
• β: 102.093 ± 0.01°
• γ: 90°
• Cell volume: 890.86 ± 0.15 ų
• Cell temperature: 197.15 K
• Ambient diffraction temperature: 197.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0422
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No