Information card for entry 4125925

Structure parameters

• Formula: C50 H47 Cl6 O6 P3 S3
• Calculated formula: C50 H47 Cl6 O6 P3 S3
• SMILES: c12c(c(c3c4c1c1c(c(c(c5c1c1c(c(c(c(c41)P3(=S)c1ccccc1)OCC)OCC)P5(=S)c1ccccc1)OCC)OCC)P2(=S)c1ccccc1)OCC)OCC.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Triphosphasumanene Trisulfide: High Out-of-Plane Anisotropy and Janus-Type π-Surfaces.
• Authors of publication: Furukawa, Shunsuke; Suda, Yuki; Kobayashi, Junji; Kawashima, Takayuki; Tada, Tomofumi; Fujii, Shintaro; Kiguchi, Manabu; Saito, Masaichi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 16
• Pages of publication: 5787 - 5792
• a: 9.1387 ± 0.001 Å
• b: 20.645 ± 0.002 Å
• c: 28.401 ± 0.003 Å
• α: 90°
• β: 91.911 ± 0.001°
• γ: 90°
• Cell volume: 5355.4 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0748
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1475
• Weighted residual factors for all reflections included in the refinement: 0.1572
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No