Information card for entry 1573228

Structure parameters

• Formula: C34 H20 O3 P2 S4
• Calculated formula: C34 H20 O3 P2 S4
• SMILES: s1c2ccccc2c2P(=O)(OP3(=O)c4c5c(sc4Cc4sc6c(c34)cccc6)cccc5)c3c(sc4c3cccc4)Cc12
• 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: 7.4187 ± 0.0003 Å
• b: 13.2453 ± 0.0005 Å
• c: 17.9755 ± 0.0007 Å
• α: 77.315 ± 0.003°
• β: 81.898 ± 0.004°
• γ: 76.885 ± 0.004°
• Cell volume: 1670.53 ± 0.12 ų
• Cell temperature: 180.15 K
• Ambient diffraction temperature: 180.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1263
• Residual factor for significantly intense reflections: 0.1064
• Weighted residual factors for significantly intense reflections: 0.288
• Weighted residual factors for all reflections included in the refinement: 0.3047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No