Information card for entry 4125584

Structure parameters

• Formula: C37 H48 Si2
• Calculated formula: C37 H48 Si2
• SMILES: c1cccc2c1C(=C1C2=C2C(=C3C(=C(c4c3cccc4)C(C)(C)C)[Si]2(C(C)C)C(C)C)[Si]1(C(C)C)C(C)C)C
• Title of publication: Synthesis of Quinoidal Fused Oligosiloles by Rhodium-Catalyzed Stitching Reaction and Theoretical Investigation of Their Properties.
• Authors of publication: Shintani, Ryo; Misawa, Nana; Tsuda, Tomohiro; Iino, Ryo; Fujii, Mikiya; Yamashita, Koichi; Nozaki, Kyoko
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 8.3942 ± 0.0013 Å
• b: 19.545 ± 0.003 Å
• c: 19.698 ± 0.003 Å
• α: 90°
• β: 94.203 ± 0.002°
• γ: 90°
• Cell volume: 3223.1 ± 0.9 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 3
• 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: 0.0569
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.1316
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No