Information card for entry 7713286

Structure parameters

• Formula: C60 H68 O12 S2 Si8
• Calculated formula: C60 H68 O12 S2 Si8
• SMILES: [Si@]12(O[Si@@](O[Si@]3(O[Si@](O1)(c1ccccc1)O[Si](Oc1cccc(CSCc4cccc(O[Si](O3)(C)C)c4)c1)(C)C)c1ccccc1)(O[Si](Oc1cccc(CSCc3cccc(O[Si](O2)(C)C)c3)c1)(C)C)c1ccccc1)c1ccccc1
• Title of publication: Synthesis and Characterization of Sulfide/Sulfone-Containing 18-8-18-Membered-Ring Ladder-Type Siloxanes
• Authors of publication: Zheng, Zhan-Jiang; Liu, Yujia; Takeda, Nobuhiro; Unno, Masafumi
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 20.8502 ± 0.0018 Å
• b: 10.6548 ± 0.0007 Å
• c: 29.707 ± 0.003 Å
• α: 90°
• β: 95.342 ± 0.002°
• γ: 90°
• Cell volume: 6570.9 ± 1 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0361
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0775
• Weighted residual factors for all reflections included in the refinement: 0.0819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No